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14.328367908530256 19.76702089833633 17.76702089833633 11.66045988566282 0.3188312337325826 -0.13157657213102741 -0.049174387668791314 0.02681691190271317 0.021659615203991227 3 4 9.703655999999997 24.382343999999993 -0052_00136 11.996186363935342 16.000796306156158 -0.41325361093340174 0.11715905700019634 4.917999220353367 9.940203372828423 0.2 0.5839999999999999 290.26863857079735 0 1 2.4499999999999997 9 11 23 0 35 0 0 -0.6775999999999996 0.4591417599999995 80.9552 0 3 2 2 2 0 0 0 3 0 0 0 0.3805169813527004 114 894 36 42.6898301275907 2.0328490536947954 15.885370224185047 15.885370224185047 0 5.523561956057013 110.38000000000001 1 0.5 0 0 0 0 3.941835724486232 18.238845389844567 0 11.493957184927222 0 0 1.5293315216446943 1.1676091936278357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 5 2 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.879017013232515 6.2456747404844295 3.2 0.2 949.06 0.7619047619047619 353 15.145899891012467 9.952397498181154 9.618037355274096 8.009677351986744 6.57880977437986 5.423061879808872 3.8114296524810074 2.7082644050292046 10.892874933477584 6.368997045451646 4.999660465994341 3.514868397915128 2.4659579388339496 1.751360280759812 0.9978842203355122 0.5977543268042149 4.159814256244642 6.215265527833552 9.185832596730208 1.2879404609442775 1.6582828971006827 2.027200688726831 1.8369830364861184 0 0.4951995198844963 0 0.6851743612554221 0 0.1045188079563044 0 0 0 0 0.17915249285508827 0.5240343003282567 0 0 0 0.06894585576580214 0.12597936401762247 0 0 0 10 2 0 3 0 0 1277.6024047132073 1526.3674926992508 2201.571427970362 2257.231443654013 1807.4227137522823 25.646814213245676 25.324643839927948 38.649287679855895 42.862409705202914 36.64060280934617 0.4701946970077348 -0.12289857807479539 -0.13510590507033954 -0.010170815464871396 0.08319805938164665 5 6 17.220898000000002 40.54710199999999 -0052_00137 11.996141427024572 16.00540010408487 -0.3826432611228502 0.29388800257687986 4.998514972428578 10.766544982354825 0.13636363636363635 2.7159999999999993 458.3725775014634 2 4 2.67 12 14 36 0 51 0 0 -1.3530000000000013 1.8306090000000035 120.84000000000002 0 4 3 3 3 0 0 0 4 0 0 0 0.4308589849346428 180 3056 60 66.8498574543478 2.0257532561923575 29.094420058682793 29.094420058682793 0 6.169925001442312 197.36999999999998 0.8571428571428571 0.46153846153846156 0 0 0 0 4.26407639045016 26.27893126673435 0 24.172436435226032 0 0 4.597112015004536 3.2997723072145946 0.33333333333333337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 6 2 0 0 1 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26.074074074074073 10.545953360768175 5.555555555555555 0.13636363636363635 1860.11 0.7272727272727273 729 24.024215068523315 15.544621651056172 15.176456719616743 12.94418449573279 10.239575793442924 8.231496370577013 6.20916125695886 4.411699969159878 16.628362570094808 9.470543102609698 7.398788707989219 5.151455084565348 3.5510570821658294 2.475786791646339 1.481562225669458 0.8973282726029598 7.2505237849324224 10.556816177678236 15.423005921906324 1.93752364853198 2.4462711641736807 2.9643000849882757 3.0266210700702336 0 0.9625313742464444 0 1.0418929945299837 0 0.1576013379848521 0 0 0 0 0.2222222222222222 0.7298793445280387 0 0 0 0.0865562612162344 0.16798303813909685 0 0 1 15 3 0 3 0 0 2044.6988636872802 2461.026526631346 3591.9633876071844 3874.26092387228 3457.3156483472117 41.519159390950406 40.317195702723325 62.744676486722476 73.50301251454911 65.83882856028396 0.9186588925993233 -0.30121696959817146 -0.152635703577727 0.09231954820635747 -0.3119206179338759 8 11 24.467726000000006 59.544273999999966 diff --git a/processed_data/0052/0052_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0052/0052_fingerprints_ecfp6_canonical_success.tsv index 283d3b35b..17bb29a5e 100644 --- a/processed_data/0052/0052_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/0052/0052_fingerprints_ecfp6_canonical_success.tsv @@ -102,37 +102,3 @@ id bits.on 0052_00102 42,77,134,223,245,260,297,335,347,367,402,437,446,460,461,473,481,505,508,513,549,550,570,573,574,619,650,661,666,683,729,744,748,778,812,899,936,945,948,968,973,978,980,1016,1019 0052_00103 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999 0052_00104 96,119,123,134,143,201,220,245,272,328,330,353,356,383,400,418,487,508,515,519,550,563,570,592,605,626,640,654,683,714,787,821,827,948,964,968,993 -0052_00105 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019 -0052_00106 89,562,626,719,936,962 -0052_00107 20,44,134,138,158,191,235,369,387,487,508,550,577,590,638,700,701,708,727,790,810,843,897,898,917,946,948,968 -0052_00108 15,20,89,138,237,280,297,301,387,437,508,523,725,727,762,772,870,892,912,948,963,983 -0052_00109 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 -0052_00110 15,28,32,34,37,44,53,65,89,102,134,173,191,194,201,212,229,245,266,269,272,287,303,316,323,325,328,353,426,446,448,461,469,507,508,515,531,534,537,563,575,580,594,604,608,626,628,637,640,654,656,657,677,683,701,711,722,741,747,750,752,772,774,775,819,827,829,858,906,917,918,936,941,964,965,968,1009,1012,1022 -0052_00111 1,41,67,134,189,205,216,245,246,316,319,337,382,384,405,422,430,461,506,508,524,533,576,582,585,595,662,672,686,806,808,948,968,969,982 -0052_00112 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 -0052_00113 20,59,86,94,134,146,167,169,211,236,243,347,353,437,438,447,456,458,508,515,516,537,549,609,626,633,640,705,727,744,746,778,800,897,927,948,962,968,972 -0052_00114 134,145,153,226,262,270,281,326,353,369,381,408,476,515,545,550,556,599,601,626,640,666,711,740,786,968 -0052_00115 15,28,32,34,37,44,53,65,89,102,134,173,191,194,201,212,229,245,266,269,272,287,303,316,323,325,328,353,426,446,448,461,469,507,508,515,531,534,537,563,575,580,594,604,608,626,628,637,640,654,656,657,677,683,701,711,722,741,747,750,752,772,774,775,819,827,829,858,906,917,918,936,941,964,965,968,1009,1012,1022 -0052_00116 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 -0052_00117 59,73,86,101,134,146,201,236,283,334,347,353,487,508,550,586,601,609,626,640,744,781,915,920,968,972 -0052_00118 59,86,96,134,146,181,236,283,347,353,408,416,487,508,550,553,609,626,640,675,705,729,746,856,858,929,968,972 -0052_00119 1,4,15,17,40,73,85,89,134,164,182,222,328,337,353,387,415,423,444,446,461,511,515,534,540,552,592,606,626,640,648,676,750,752,759,783,831,836,841,850,936,947,968,999,1019 -0052_00120 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 -0052_00121 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 -0052_00122 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 -0052_00123 17,50,72,83,123,134,139,142,226,237,239,265,323,335,342,353,361,369,381,393,400,438,476,515,521,550,553,563,616,622,623,626,640,665,676,682,712,775,936,947,958,968,970,983 -0052_00124 17,43,72,73,83,89,126,134,139,142,153,170,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,473,476,507,512,515,521,550,553,562,597,616,622,626,640,660,665,676,677,682,705,719,724,775,787,790,791,905,936,947,961,968,970,974,983 -0052_00125 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016 -0052_00126 12,20,21,94,134,145,153,226,262,270,281,305,353,369,381,457,476,480,508,515,530,550,601,626,640,711,727,740,752,753,786,968 -0052_00127 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 -0052_00128 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 -0052_00129 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 -0052_00130 20,29,37,68,94,134,166,298,330,353,456,508,515,550,626,640,658,676,713,727,866,928,947,955,968 -0052_00131 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 -0052_00132 4,20,47,94,133,134,169,236,284,328,347,456,458,508,515,549,626,640,705,727,778,800,822,856,897,948,968 -0052_00133 6,20,73,94,101,134,241,283,353,456,487,508,550,626,640,699,708,727,781,919,968 -0052_00134 3,13,15,59,67,86,89,121,134,146,153,175,191,195,214,226,236,245,270,281,347,353,363,437,441,452,461,503,508,515,534,550,609,626,634,640,662,705,706,709,746,772,858,860,947,968,972,1022 -0052_00135 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 -0052_00136 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 -0052_00137 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019 -0052_00180 4,15,44,59,73,86,89,128,129,134,146,192,197,200,206,226,236,238,245,260,264,282,292,303,316,334,347,353,362,405,423,444,461,494,508,512,515,534,540,549,550,572,575,609,618,624,626,636,640,656,657,661,683,705,709,778,787,796,904,948,962,968,972,1023 diff --git a/processed_data/0052/0052_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0052/0052_fingerprints_ecfp6_isomeric_success.tsv index d0c2562be..41a7af6a7 100644 --- a/processed_data/0052/0052_fingerprints_ecfp6_isomeric_success.tsv +++ b/processed_data/0052/0052_fingerprints_ecfp6_isomeric_success.tsv @@ -31,12 +31,3 @@ id bits.on 0052_00085 29,70,91,134,153,207,237,268,270,319,326,455,487,515,548,550,576,586,588,626,640,676,764,781,792,816,823,914,968,989,1008 0052_00097 6,15,29,73,89,96,134,153,176,184,214,245,248,264,268,270,292,312,319,363,448,455,461,487,508,509,515,522,550,586,588,626,632,640,676,711,732,781,792,906,928,938,968,1012 0052_00103 4,20,69,95,124,134,141,148,153,158,201,226,257,304,347,353,362,487,508,515,517,549,550,551,557,578,626,640,644,666,705,712,727,735,778,825,850,858,931,948,968,990,999 -0052_00105 15,17,20,23,40,51,73,86,89,134,151,177,182,206,211,212,227,231,322,328,337,347,353,387,396,415,444,453,461,508,511,515,534,540,552,564,579,592,602,606,626,640,648,676,727,750,752,759,761,762,888,894,897,920,941,947,968,1011,1019 -0052_00108 15,20,49,89,138,203,237,280,297,387,396,437,508,674,704,725,727,772,892,912,948,983 -0052_00112 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 -0052_00119 15,17,39,40,73,89,134,182,231,252,328,337,353,367,387,415,444,461,465,511,515,534,540,552,564,592,606,626,640,648,667,676,698,719,726,728,750,752,759,888,936,941,947,968,1008,1019 -0052_00122 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015 -0052_00124 17,43,72,83,85,89,126,134,139,142,153,168,197,200,216,220,226,229,237,239,265,277,300,311,323,326,335,336,342,347,353,361,369,381,400,438,440,442,461,476,493,507,515,521,533,550,553,557,562,616,622,626,640,665,676,677,682,703,705,719,743,765,775,936,947,948,968,970,974,983 -0052_00131 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 -0052_00136 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 -0052_00137 15,17,20,23,32,34,40,73,86,89,134,151,182,211,212,227,242,280,322,328,337,347,353,361,387,396,410,415,444,461,472,485,508,511,515,534,540,552,579,581,592,626,640,648,676,693,718,727,750,752,759,762,894,897,947,961,968,1011,1019 diff --git a/processed_data/0052/0052_fingerprints_maccs_canonical_success.tsv b/processed_data/0052/0052_fingerprints_maccs_canonical_success.tsv index 28b4767d5..03cb47283 100644 --- a/processed_data/0052/0052_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/0052/0052_fingerprints_maccs_canonical_success.tsv @@ -102,37 +102,3 @@ id bits.on 0052_00102 57,62,72,89,93,98,105,113,125,126,127,137,140,141,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 0052_00103 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 0052_00104 53,89,105,113,125,127,131,136,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 -0052_00105 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00106 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 -0052_00107 49,65,75,85,93,97,98,121,122,123,137,148,154,157,158,159,160,161,162,163,164,165 -0052_00108 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165 -0052_00109 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00110 53,54,57,72,89,98,105,109,113,120,123,125,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 -0052_00111 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 -0052_00112 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00113 39,40,48,55,58,60,61,67,69,72,73,88,89,93,102,106,112,113,123,124,126,127,130,131,136,139,140,143,144,146,148,150,152,154,157,159,160,162,163,164,165 -0052_00114 54,72,82,91,104,109,113,127,131,132,139,143,144,146,147,150,152,153,155,157,159,162,163,164,165 -0052_00115 53,54,57,72,89,98,105,109,113,120,123,125,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 -0052_00116 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00117 39,40,48,53,55,58,60,61,67,69,72,73,88,89,102,106,112,113,124,126,127,130,131,136,139,140,143,144,146,148,150,152,157,159,162,163,164,165 -0052_00118 39,40,48,55,58,60,61,67,69,72,73,88,102,106,112,113,124,126,127,130,131,136,139,140,143,144,146,148,150,152,157,159,162,163,164,165 -0052_00119 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00120 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00121 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00122 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00123 49,53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00124 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 -0052_00125 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00126 54,72,90,91,104,113,123,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,162,163,164,165 -0052_00127 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 -0052_00128 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 -0052_00129 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 -0052_00130 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00131 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00132 72,89,93,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 -0052_00133 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00134 39,40,48,55,57,58,60,61,67,69,72,73,83,88,96,102,106,112,113,123,124,126,127,128,129,130,131,132,136,137,139,140,143,144,146,147,148,150,152,154,155,157,159,162,163,164,165 -0052_00135 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165 -0052_00136 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00137 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00180 39,40,48,55,57,58,60,61,62,67,69,72,73,88,89,91,93,98,102,105,106,112,113,124,125,126,127,130,131,132,136,137,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0052/0052_fingerprints_maccs_isomeric_success.tsv b/processed_data/0052/0052_fingerprints_maccs_isomeric_success.tsv index acc7f37eb..6dc0cddf1 100644 --- a/processed_data/0052/0052_fingerprints_maccs_isomeric_success.tsv +++ b/processed_data/0052/0052_fingerprints_maccs_isomeric_success.tsv @@ -31,12 +31,3 @@ id bits.on 0052_00085 82,90,91,109,113,125,127,129,131,138,139,140,143,145,146,152,153,155,157,159,162,163,164,165 0052_00097 57,83,91,96,109,113,123,125,127,128,129,131,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 0052_00103 72,89,93,99,113,125,126,127,131,132,136,139,140,143,144,145,146,149,150,152,154,155,157,159,160,162,163,164,165 -0052_00105 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00108 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165 -0052_00112 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00119 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00122 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -0052_00124 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 -0052_00131 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -0052_00136 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 -0052_00137 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 diff --git a/processed_data/0052/0052_fingerprints_pubchem_canonical_success.tsv b/processed_data/0052/0052_fingerprints_pubchem_canonical_success.tsv index 744d4d62a..32dbe0b50 100644 --- a/processed_data/0052/0052_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/0052/0052_fingerprints_pubchem_canonical_success.tsv @@ -102,37 +102,3 @@ id bits.on 0052_00102 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,595,596,598,600,604,605,606,607,609,615,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 0052_00103 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,589,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 0052_00104 10,11,12,19,20,21,179,180,183,186,187,193,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,687,688,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,713,714,715,735,736,741,756,757,777,778,798,799,804,819,820 -0052_00105 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00106 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -0052_00107 10,11,15,19,20,179,181,182,256,257,284,285,286,287,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,381,385,388,391,392,397,398,404,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,669,672,673,674,678,679,681,684,685,692,696,703,709,710 -0052_00108 10,11,15,19,20,144,146,147,284,285,286,287,333,339,341,345,346,352,353,366,375,381,391,392,421,441,444,453,536,537,541,567,580,583,593,603,614,638,657,660,681,684,685,692,696,703 -0052_00109 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 -0052_00110 10,11,12,13,14,19,20,21,22,23,179,180,185,186,187,193,194,200,201,207,208,249,255,256,258,260,262,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,572,574,575,576,579,580,583,585,591,595,596,598,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,736,741,756,757,762,778,798,799,804,819,820,825 -0052_00111 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 -0052_00112 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00113 10,11,12,19,20,21,22,34,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,409,417,421,431,435,441,442,444,447,453,459,460,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 -0052_00114 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,699,700,702,709,710,711,715,736,762,778,799,825 -0052_00115 10,11,12,13,14,19,20,21,22,23,179,180,185,186,187,193,194,200,201,207,208,249,255,256,258,260,262,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,572,574,575,576,579,580,583,585,591,595,596,598,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,736,741,756,757,762,778,798,799,804,819,820,825 -0052_00116 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 -0052_00117 10,11,19,20,21,34,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,409,417,435,442,447,459,460,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,640,641,642,652,654,656,661,664,665,668,669,678,679,680,681,690,691,702,741,762,804,825 -0052_00118 10,11,19,20,21,34,179,180,256,284,285,287,309,333,342,345,353,356,371,372,382,383,385,407,409,417,435,442,447,459,460,471,491,499,517,521,525,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,690,762,825 -0052_00119 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00120 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00121 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 -0052_00122 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -0052_00123 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00124 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00125 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 -0052_00126 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 -0052_00127 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 -0052_00128 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 -0052_00129 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 -0052_00130 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,741,757,778,804,820 -0052_00131 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 -0052_00132 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 -0052_00133 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,699,702,705,709,710,711,741,757,804,820 -0052_00134 10,11,12,19,20,21,34,144,147,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,409,417,421,431,435,441,442,444,447,453,459,460,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,600,604,607,609,615,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,687,689,690,691,693,697,698,699,700,701,702,705,709,710,711,715,736,762,778,799,825 -0052_00135 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 -0052_00136 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00137 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00180 10,11,12,13,19,20,21,22,34,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,409,417,421,431,433,435,442,444,447,459,460,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0052/0052_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0052/0052_fingerprints_pubchem_isomeric_success.tsv index 79a36d4ea..52f0c0fc2 100644 --- a/processed_data/0052/0052_fingerprints_pubchem_isomeric_success.tsv +++ b/processed_data/0052/0052_fingerprints_pubchem_isomeric_success.tsv @@ -31,12 +31,3 @@ id bits.on 0052_00085 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,713,736,799 0052_00097 10,11,12,13,19,20,21,144,147,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,615,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,713,736,799 0052_00103 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,589,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 -0052_00105 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00108 10,11,15,19,20,144,146,147,284,285,286,287,333,339,341,345,346,352,353,366,375,381,391,392,421,441,444,453,536,537,541,567,580,583,593,603,614,638,657,660,681,684,685,692,696,703 -0052_00112 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00119 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00122 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -0052_00124 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00131 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 -0052_00136 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 -0052_00137 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0052/0052_report_canonical.pdf b/processed_data/0052/0052_report_canonical.pdf index efe1de5d3..e92862ec7 100644 Binary files a/processed_data/0052/0052_report_canonical.pdf and b/processed_data/0052/0052_report_canonical.pdf differ diff --git a/processed_data/0052/0052_report_isomeric.pdf b/processed_data/0052/0052_report_isomeric.pdf index b3906d57a..24c47b3b8 100644 Binary files a/processed_data/0052/0052_report_isomeric.pdf and b/processed_data/0052/0052_report_isomeric.pdf differ diff --git a/processed_data/0052/0052_rtdata_canonical_failed.tsv b/processed_data/0052/0052_rtdata_canonical_failed.tsv index a366a949b..d8356c500 100644 --- a/processed_data/0052/0052_rtdata_canonical_failed.tsv +++ b/processed_data/0052/0052_rtdata_canonical_failed.tsv @@ -1,3 +1,2 @@ id name formula rt smiles.std status inchi.std inchikey.std 0052_00056 Dihydroresveratrol 3-O-glucuronide 9.84 missing SMILES -0052_00160 Dihydroresveratrol 3-O-glucuronide 9.84 missing SMILES diff --git a/processed_data/0052/0052_rtdata_canonical_success.tsv b/processed_data/0052/0052_rtdata_canonical_success.tsv index 1c770d2cf..f648f526f 100644 --- a/processed_data/0052/0052_rtdata_canonical_success.tsv +++ b/processed_data/0052/0052_rtdata_canonical_success.tsv @@ -1,37 +1,37 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -0052_00001 (-)-Epigallocatechin gallate C22H18O11 7.36 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00002 Myo-inositol C6H12O6 1.1 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) doublet -0052_00003 Trigonelline C7H7NO2 1.13 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) doublet -0052_00004 Stachydrine C7H13NO2 1.17 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 CMUNUTVVOOHQPW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0052_00005 Gallic acid C7H6O5 2.36 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet +0052_00001 (-)-Epigallocatechin gallate C22H18O11 7.36 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00002 Myo-inositol C6H12O6 1.1 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0052_00003 Trigonelline C7H7NO2 1.13 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) +0052_00004 Stachydrine C7H13NO2 1.17 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 CMUNUTVVOOHQPW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0052_00005 Gallic acid C7H6O5 2.36 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) 0052_00006 Castalagin C41H26O26 3.07 C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2 UDYKDZHZAKSYCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) doublet -0052_00007 Theobromine C7H8N4O2 3.25 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) doublet -0052_00008 Gallocatechin C15H14O6 3.4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00009 4-O-methylgallic acid 3-O-sulfate C8H8O8S 3.61 COC1=C(C=C(C=C1OS(=O)(=O)O)C(=O)O)O InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) LMJIEJLSDJBABY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet -0052_00010 Hydroxytyrosol C8H10O3 3.8 C1=CC(=C(C=C1CCO)O)O InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) Tyrosols (CHEMONTID:0003698) NA (NA) doublet +0052_00007 Theobromine C7H8N4O2 3.25 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0052_00008 Gallocatechin C15H14O6 3.4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00009 4-O-methylgallic acid 3-O-sulfate C8H8O8S 3.61 COC1=C(C=C(C=C1OS(=O)(=O)O)C(=O)O)O InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) LMJIEJLSDJBABY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0052_00010 Hydroxytyrosol C8H10O3 3.8 C1=CC(=C(C=C1CCO)O)O InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) Tyrosols (CHEMONTID:0003698) NA (NA) 0052_00011 Castalagin C41H26O26 3.82 C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2 UDYKDZHZAKSYCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) doublet -0052_00012 Protocatechuic acid C7H6O4 3.96 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) doublet -0052_00013 Pyrogallol 2-O-sulfate C6H6O6S 3.99 C1=CC(=C(C(=C1)O)OS(=O)(=O)O)O InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) XADBYTWTQXSBAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00014 Catechol O-sulfate C6H6O5S 4.22 C1=CC=C(C(=C1)O)OS(=O)(=O)O InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) MZPWKJZDOCIALD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00015 (-)-Epigallocatechin C15H17O7 4.79 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00016 (+)-Catechin C15H14O6 5.44 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) potential duplicate -0052_00017 Gentisic acid C7H6O4 5.44 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) doublet -0052_00018 Chlorogenic acid C16H18O9 5.48 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) doublet -0052_00019 Cyanidin C15H11O6+ 5.63 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Hydroxyflavonoids (CHEMONTID:0002991) 7-hydroxyflavonoids (CHEMONTID:0002993) NA (NA) doublet -0052_00020 Cyanidin 3-O-glucoside C21H21O11+ 5.65 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 RKWHWFONKJEUEF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) doublet -0052_00021 Esculetin C9H6O4 6.02 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) doublet -0052_00022 Dihydrocaffeic acid C9H10O4 6.04 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) doublet -0052_00023 Hippuric acid C9H9NO3 6.09 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) doublet -0052_00024 4-Hydroxyphenylacetic acid C8H8O3 6.13 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) doublet -0052_00025 Vanillic acid C8H8O4 6.3 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) doublet -0052_00026 2,4-Dihydroxybenzoic acid C7H6O4 6.36 C1=CC(=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) potential duplicate -0052_00027 Caffeic acid C9H8O4 6.36 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) doublet -0052_00028 Syringic acid C9H10O5 6.44 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet -0052_00029 2,6-Dihydroxybenzoic acid C7H6O4 6.49 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) doublet -0052_00030 5-(3?,4?-dihydroxyphenyl)-gamma-valerolactone-3?-O-sulfate C11H12O7S 6.5 C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) YAXFVDUJDAQPTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00031 Homovanillic acid C9H10O4 6.83 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) doublet -0052_00032 (-)-Epicatechin C15H14O6 6.84 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00033 Gallocatechin gallate C22H18O11 6.9 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet +0052_00012 Protocatechuic acid C7H6O4 3.96 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0052_00013 Pyrogallol 2-O-sulfate C6H6O6S 3.99 C1=CC(=C(C(=C1)O)OS(=O)(=O)O)O InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) XADBYTWTQXSBAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0052_00014 Catechol O-sulfate C6H6O5S 4.22 C1=CC=C(C(=C1)O)OS(=O)(=O)O InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) MZPWKJZDOCIALD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0052_00015 (-)-Epigallocatechin C15H17O7 4.79 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00016 (+)-Catechin C15H14O6 5.44 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00017 Gentisic acid C7H6O4 5.44 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0052_00018 Chlorogenic acid C16H18O9 5.48 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0052_00019 Cyanidin C15H11O6+ 5.63 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Hydroxyflavonoids (CHEMONTID:0002991) 7-hydroxyflavonoids (CHEMONTID:0002993) NA (NA) +0052_00020 Cyanidin 3-O-glucoside C21H21O11+ 5.65 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 RKWHWFONKJEUEF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0052_00021 Esculetin C9H6O4 6.02 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) +0052_00022 Dihydrocaffeic acid C9H10O4 6.04 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0052_00023 Hippuric acid C9H9NO3 6.09 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0052_00024 4-Hydroxyphenylacetic acid C8H8O3 6.13 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0052_00025 Vanillic acid C8H8O4 6.3 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0052_00026 2,4-Dihydroxybenzoic acid C7H6O4 6.36 C1=CC(=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0052_00027 Caffeic acid C9H8O4 6.36 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0052_00028 Syringic acid C9H10O5 6.44 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) +0052_00029 2,6-Dihydroxybenzoic acid C7H6O4 6.49 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0052_00030 5-(3?,4?-dihydroxyphenyl)-gamma-valerolactone-3?-O-sulfate C11H12O7S 6.5 C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) YAXFVDUJDAQPTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) +0052_00031 Homovanillic acid C9H10O4 6.83 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0052_00032 (-)-Epicatechin C15H14O6 6.84 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00033 Gallocatechin gallate C22H18O11 6.9 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) 0052_00034 Daidzein 7-O-glucuronide C21H18O10 7.51 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28) MMIBOZXVZLENRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) 0052_00035 Phloretic acid C9H10O3 7.93 C1=CC(=CC=C1CCC(=O)O)O InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) 0052_00036 Urolithin A-8-O-glucuronide C19H16O10 7.98 C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25) KXBXNRJGUDTJQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) @@ -102,36 +102,3 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0052_00102 Tangeretin C20H20O7 22.77 COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 ULSUXBXHSYSGDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 8-O-methylated flavonoids (CHEMONTID:0002593) NA (NA) 0052_00103 Curcumin C21H20O6 22.92 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 VFLDPWHFBUODDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) 0052_00104 Rubiadin C15H10O4 23.75 CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 IRZTUXPRIUZXMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Anthracenes (CHEMONTID:0000018) Anthraquinones (CHEMONTID:0000151) Hydroxyanthraquinones (CHEMONTID:0001598) NA (NA) -0052_00105 Myo-inositol C22H18O11 1.1 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00106 Trigonelline C6H12O6 1.13 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) doublet -0052_00107 Stachydrine C7H7NO2 1.17 C[N+]1=CC=CC(=C1)C(=O)[O-] InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) NA (NA) NA (NA) NA (NA) NA (NA) doublet -0052_00108 Gallic acid C7H13NO2 2.36 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 CMUNUTVVOOHQPW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0052_00109 Castalagin C7H6O5 3.07 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet -0052_00110 Theobromine C41H26O26 3.25 C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2 UDYKDZHZAKSYCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) doublet -0052_00111 Gallocatechin C7H8N4O2 3.4 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) doublet -0052_00112 4-O-methylgallic acid 3-O-sulfate C15H14O6 3.61 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00113 Hydroxytyrosol C8H8O8S 3.8 COC1=C(C=C(C=C1OS(=O)(=O)O)C(=O)O)O InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) LMJIEJLSDJBABY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet -0052_00114 Castalagin C8H10O3 3.82 C1=CC(=C(C=C1CCO)O)O InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) Tyrosols (CHEMONTID:0003698) NA (NA) doublet -0052_00115 Protocatechuic acid C41H26O26 3.96 C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2 UDYKDZHZAKSYCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) doublet -0052_00116 Pyrogallol 2-O-sulfate C7H6O4 3.99 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) doublet -0052_00117 Catechol O-sulfate C6H6O6S 4.22 C1=CC(=C(C(=C1)O)OS(=O)(=O)O)O InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) XADBYTWTQXSBAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00118 (-)-Epigallocatechin C6H6O5S 4.79 C1=CC=C(C(=C1)O)OS(=O)(=O)O InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) MZPWKJZDOCIALD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00119 (+)-Catechin C15H17O7 5.44 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00120 Gentisic acid C15H14O6 5.44 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) potential duplicate -0052_00121 Chlorogenic acid C7H6O4 5.48 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) doublet -0052_00122 Cyanidin C16H18O9 5.63 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) doublet -0052_00123 Cyanidin 3-O-glucoside C15H11O6+ 5.65 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Hydroxyflavonoids (CHEMONTID:0002991) 7-hydroxyflavonoids (CHEMONTID:0002993) NA (NA) doublet -0052_00124 Esculetin C21H21O11+ 6.02 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 RKWHWFONKJEUEF-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) doublet -0052_00125 Dihydrocaffeic acid C9H6O4 6.04 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) doublet -0052_00126 Hippuric acid C9H10O4 6.09 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) doublet -0052_00127 4-Hydroxyphenylacetic acid C9H9NO3 6.13 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) doublet -0052_00128 Vanillic acid C8H8O3 6.3 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) doublet -0052_00129 2,4-Dihydroxybenzoic acid C8H8O4 6.36 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) doublet -0052_00130 Caffeic acid C7H6O4 6.36 C1=CC(=C(C=C1O)O)C(=O)O InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) potential duplicate -0052_00131 Syringic acid C9H8O4 6.44 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) doublet -0052_00132 2,6-Dihydroxybenzoic acid C9H10O5 6.49 COC1=CC(=CC(=C1O)OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Gallic acid and derivatives (CHEMONTID:0001251) doublet -0052_00133 5-(3?,4?-dihydroxyphenyl)-gamma-valerolactone-3?-O-sulfate C7H6O4 6.5 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) doublet -0052_00134 Homovanillic acid C11H12O7S 6.83 C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) YAXFVDUJDAQPTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfuric acids and derivatives (CHEMONTID:0000403) Arylsulfates (CHEMONTID:0004258) Phenylsulfates (CHEMONTID:0002626) NA (NA) doublet -0052_00135 (-)-Epicatechin C9H10O4 6.84 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) doublet -0052_00136 Gallocatechin gallate C15H14O6 6.9 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00137 (-)-Epigallocatechin gallate C22H18O11 7.36 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet diff --git a/processed_data/0052/0052_rtdata_isomeric_failed.tsv b/processed_data/0052/0052_rtdata_isomeric_failed.tsv index a5e868df1..649fdfb59 100644 --- a/processed_data/0052/0052_rtdata_isomeric_failed.tsv +++ b/processed_data/0052/0052_rtdata_isomeric_failed.tsv @@ -71,28 +71,3 @@ id name formula rt smiles.std status inchi.std inchikey.std 0052_00101 Chrysin C15H10O4 22.19 missing SMILES 0052_00102 Tangeretin C20H20O7 22.77 missing SMILES 0052_00104 Rubiadin C15H10O4 23.75 missing SMILES -0052_00106 Trigonelline C6H12O6 1.13 missing SMILES -0052_00107 Stachydrine C7H7NO2 1.17 missing SMILES -0052_00109 Castalagin C7H6O5 3.07 missing SMILES -0052_00110 Theobromine C41H26O26 3.25 missing SMILES -0052_00111 Gallocatechin C7H8N4O2 3.4 missing SMILES -0052_00113 Hydroxytyrosol C8H8O8S 3.8 missing SMILES -0052_00114 Castalagin C8H10O3 3.82 missing SMILES -0052_00115 Protocatechuic acid C41H26O26 3.96 missing SMILES -0052_00116 Pyrogallol 2-O-sulfate C7H6O4 3.99 missing SMILES -0052_00117 Catechol O-sulfate C6H6O6S 4.22 missing SMILES -0052_00118 (-)-Epigallocatechin C6H6O5S 4.79 missing SMILES -0052_00120 Gentisic acid C15H14O6 5.44 missing SMILES -0052_00121 Chlorogenic acid C7H6O4 5.48 missing SMILES -0052_00123 Cyanidin 3-O-glucoside C15H11O6+ 5.65 missing SMILES -0052_00125 Dihydrocaffeic acid C9H6O4 6.04 missing SMILES -0052_00126 Hippuric acid C9H10O4 6.09 missing SMILES -0052_00127 4-Hydroxyphenylacetic acid C9H9NO3 6.13 missing SMILES -0052_00128 Vanillic acid C8H8O3 6.3 missing SMILES -0052_00129 2,4-Dihydroxybenzoic acid C8H8O4 6.36 missing SMILES -0052_00130 Caffeic acid C7H6O4 6.36 missing SMILES -0052_00132 2,6-Dihydroxybenzoic acid C9H10O5 6.49 missing SMILES -0052_00133 5-(3?,4?-dihydroxyphenyl)-gamma-valerolactone-3?-O-sulfate C7H6O4 6.5 missing SMILES -0052_00134 Homovanillic acid C11H12O7S 6.83 missing SMILES -0052_00135 (-)-Epicatechin C9H10O4 6.84 missing SMILES -0052_00160 Dihydroresveratrol 3-O-glucuronide 9.84 missing SMILES diff --git a/processed_data/0052/0052_rtdata_isomeric_success.tsv b/processed_data/0052/0052_rtdata_isomeric_success.tsv index 9ef34edfa..3c5cc100a 100644 --- a/processed_data/0052/0052_rtdata_isomeric_success.tsv +++ b/processed_data/0052/0052_rtdata_isomeric_success.tsv @@ -1,13 +1,13 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -0052_00001 (-)-Epigallocatechin gallate C22H18O11 7.36 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00004 Stachydrine C7H13NO2 1.17 C[N+]1(CCC[C@H]1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0052_00008 Gallocatechin C15H14O6 3.4 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00015 (-)-Epigallocatechin C15H17O7 4.79 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00018 Chlorogenic acid C16H18O9 5.48 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) doublet -0052_00020 Cyanidin 3-O-glucoside C21H21O11+ 5.65 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1 RKWHWFONKJEUEF-WVXKDWSHSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) doublet -0052_00027 Caffeic acid C9H8O4 6.36 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) doublet -0052_00032 (-)-Epicatechin C15H14O6 6.84 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00033 Gallocatechin gallate C22H18O11 6.9 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet +0052_00001 (-)-Epigallocatechin gallate C22H18O11 7.36 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00004 Stachydrine C7H13NO2 1.17 C[N+]1(CCC[C@H]1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0052_00008 Gallocatechin C15H14O6 3.4 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00015 (-)-Epigallocatechin C15H17O7 4.79 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00018 Chlorogenic acid C16H18O9 5.48 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0052_00020 Cyanidin 3-O-glucoside C21H21O11+ 5.65 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1 RKWHWFONKJEUEF-WVXKDWSHSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0052_00027 Caffeic acid C9H8O4 6.36 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0052_00032 (-)-Epicatechin C15H14O6 6.84 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0052_00033 Gallocatechin gallate C22H18O11 6.9 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) 0052_00034 Daidzein 7-O-glucuronide C21H18O10 7.51 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 MMIBOZXVZLENRZ-ZFORQUDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) 0052_00036 Urolithin A-8-O-glucuronide C19H16O10 7.98 C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1 KXBXNRJGUDTJQS-FDQIELQPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) 0052_00038 Secoisolariciresinol diglucoside C32H46O16 8.08 COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 SBVBJPHMDABKJV-PGCJWIIOSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Lignan glycosides (CHEMONTID:0001511) NA (NA) NA (NA) NA (NA) @@ -31,12 +31,3 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0052_00085 Enterodiol C18H22O4 13.47 C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 DWONJCNDULPHLV-HOTGVXAUSA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Dibenzylbutane lignans (CHEMONTID:0001969) Dibenzylbutanediol lignans (CHEMONTID:0001624) NA (NA) NA (NA) 0052_00097 Enterolactone C18H18O4 17.43 C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1 HVDGDHBAMCBBLR-WMLDXEAASA-N Organic compounds (CHEMONTID:0000000) Lignans, neolignans and related compounds (CHEMONTID:0001392) Furanoid lignans (CHEMONTID:0003686) Tetrahydrofuran lignans (CHEMONTID:0001604) 9,9'-epoxylignans (CHEMONTID:0003424) Dibenzylbutyrolactone lignans (CHEMONTID:0001613) 0052_00103 Curcumin C21H20O6 22.92 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) -0052_00105 Myo-inositol C22H18O11 1.1 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00108 Gallic acid C7H13NO2 2.36 C[N+]1(CCC[C@H]1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0052_00112 4-O-methylgallic acid 3-O-sulfate C15H14O6 3.61 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00119 (+)-Catechin C15H17O7 5.44 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00122 Cyanidin C16H18O9 5.63 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) doublet -0052_00124 Esculetin C21H21O11+ 6.02 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1 RKWHWFONKJEUEF-WVXKDWSHSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) doublet -0052_00131 Syringic acid C9H8O4 6.44 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) doublet -0052_00136 Gallocatechin gallate C15H14O6 6.9 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet -0052_00137 (-)-Epigallocatechin gallate C22H18O11 7.36 C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) doublet