0 B10R0.4 CCCC/C=C/COC(C)=O HMDB0032307 [0,0,0,0,0,0|0,0,2]=2 1 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [0,0,0,0,0,0|2,0,1]=3 2 B10R0.4 CCCCCCCCC(C)=O HMDB0031409 [0,0,0,0,0,0|1,0,0]=1 3 B10R0.4 CCCCCCCCC(O)=O HMDB0000847 [0,0,0,0,0,0|2,0,0]=2 4 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [0,0,0,0,0,0|0,0,0]=0 5 B10R0.4 NCCCNCCCC(O)=O HMDB0006009 [0,0,0,0,0,0|4,0,0]=4 6 B10R0.4 [NH3+]CCCCNCCC(O)=O HMDB0006078 [0,0,0,0,0,0|4,0,0]=4 7 B9R0.2 CC(=O)NCCCCCN HMDB0002284 [1,0,0,0,0,0|2,0,0]=3 8 B9R0.2 CC/C=C/CCOC(C)=O HMDB0032533 [1,0,0,0,0,0|0,0,2]=3 9 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [1,0,0,0,0,0|1,0,2]=4 10 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [1,0,0,0,0,0|1,0,2]=4 11 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [1,0,0,0,0,0|1,0,2]=4 12 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [1,0,0,0,0,0|1,0,2]=4 13 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [1,0,0,0,0,0|0,0,0]=1 14 B9R0.2 CCCCCCCC(C)O HMDB0033916 [1,0,0,0,0,0|0,0,2]=3 15 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [1,0,0,0,0,0|1,0,0]=2 16 B9R0.2 CCCCCCC[N+](O)=O HMDB0013811 [1,0,0,0,0,0|2,0,0]=3 17 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [1,0,0,0,0,0|0,0,0]=1 18 B9R0.45 CC/C=C\CCCCC=O HMDB0030958 [1,0,0,0,0,0|1,0,2]=4 19 B9R0.45 CCCC/C=C/CCC=O HMDB0032535 [1,0,0,0,0,0|1,0,2]=4 20 B9R0.45 CCCCCC/C=C\C=O HMDB0031269 [1,0,0,0,0,0|1,0,1]=3 21 B9R0.45 CCCCCCCCCC HMDB0031450 [1,0,0,0,0,0|1,0,1]=3 22 B9R0.45 CCCCCCCCCO HMDB0031265 [1,0,0,0,0,0|1,0,2]=4 23 B9R0.45 NCCCNCCCC=O HMDB0012135 [1,0,0,0,0,0|3,0,0]=4 24 B11R0.2 CCCCCCC(O)CC(O)=O HMDB0031513 [0,1,0,0,0,0|2,0,0]=3 25 B11R0.40 CCCCC/C=C\CC(=O)OC HMDB0029859 [0,1,0,0,0,0|1,0,2]=4 26 B11R0.40 CCCCCC/C=C\C(=O)OC HMDB0040194 [0,1,0,0,0,0|1,0,1]=3 27 B11R0.40 CCCCCCC#CC(=O)OC HMDB0031273 [0,1,0,0,0,0|1,0,1]=3 28 B11R0.40 CCCCCCCCC(=O)OC HMDB0031264 [0,1,0,0,0,0|1,0,0]=2 29 B11R0.46 CCCCCC(C)CCC(O)=O HMDB0034849 [0,1,0,0,0,0|2,0,0]=3 30 B11R0.147 CCCCC(S)CCOC(C)=O HMDB0032372 [0,1,0,0,0,0|0,0,0]=1 31 B11R0.148 CC/C=C\CCCCOC(C)=O HMDB0029358 [0,1,0,0,0,0|0,0,1]=2 32 B11R0.148 CCCC/C=C/CCCC(O)=O HMDB0039768 [0,1,0,0,0,0|2,0,1]=4 33 B11R0.148 CCCCC/C=C\CCC(O)=O HMDB0004980 [0,1,0,0,0,0|2,0,1]=4 34 B11R0.148 CCCCC/C=C\COC(C)=O HMDB0031297 [0,1,0,0,0,0|0,0,1]=2 35 B11R0.148 CCCCCC/C=C\CC(O)=O HMDB0031002 [0,1,0,0,0,0|2,0,1]=4 36 B11R0.148 CCCCCCC/C=C/C(O)=O HMDB0010726 [0,1,0,0,0,0|2,0,0]=3 37 B11R0.148 CCCCCCCCCC(C)O HMDB0030942 [0,1,0,0,0,0|1,0,2]=4 38 B11R0.148 CCCCCCCCCC(O)=O HMDB0000511 [0,1,0,0,0,0|2,0,0]=3 39 B11R0.148 CCCCCCCCOC(C)=O HMDB0038602 [0,1,0,0,0,0|0,0,0]=1 40 B11R0.148 OC(=O)CCCCCCCC=C HMDB0031003 [0,1,0,0,0,0|2,0,1]=4 41 B11R0.176 CCOC(=O)CCCSC(C)=O HMDB0032259 [0,1,0,0,0,0|1,1,1]=4 42 B11R0.176 OC(=O)CCCCC(S)CCS HMDB0012210 [0,1,0,0,0,0|3,0,0]=4 43 B11R1.24 CCCCC1CCCC(=O)O1 HMDB0031514 [0,0,0,1,0,0|2,0,0]=3 44 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,0,0,1,0,0|2,0,0]=3 45 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,0,0,1,0,0|2,0,1]=4 46 B11R1.86 CN1CCCCC1CC(C)=O HMDB0030326 [0,0,0,1,0,0|2,0,0]=3 47 B8R0.4 C(=O)C=CCCCCC HMDB0013809 [2,0,0,0,0,0|0,0,2]=4 48 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [2,0,0,0,0,0|0,0,2]=4 49 B8R0.4 CCCCCCCC=C HMDB0031270 [2,0,0,0,0,0|0,0,1]=3 50 B8R0.4 CCCCCCCC=O HMDB0001140 [2,0,0,0,0,0|0,0,0]=2 51 B8R0.4 CCCCCCCCC HMDB0029595 [2,0,0,0,0,0|0,0,1]=3 52 B8R0.4 CCCCCCCCO HMDB0001183 [2,0,0,0,0,0|0,0,2]=4 53 B8R0.4 CCCCSCCCC HMDB0031660 [2,0,0,0,0,0|1,0,1]=4 54 B8R0.7 CC(=O)NCCCCN HMDB0002064 [2,0,0,0,0,0|2,0,0]=4 55 B8R0.7 CC(=O)OCCCC=C HMDB0032460 [2,0,0,0,0,0|0,0,2]=4 56 B8R0.7 CCCCCCC(C)=O HMDB0031294 [2,0,0,0,0,0|0,0,0]=2 57 B8R0.7 CCCCCCC(C)C HMDB0031556 [2,0,0,0,0,0|1,0,1]=4 58 B8R0.7 CCCCCCC(C)O HMDB0034261 [2,0,0,0,0,0|0,0,2]=4 59 B8R0.7 CCCCCCC(O)=O HMDB0000666 [2,0,0,0,0,0|1,0,0]=3 60 B8R0.7 CCCCCC[N+](O)=O HMDB0013812 [2,0,0,0,0,0|2,0,0]=4 61 B8R0.7 CCCCOCC(O)=O HMDB0041844 [2,0,0,0,0,0|2,0,0]=4 62 B8R0.7 CSCCCOC(C)=O HMDB0031717 [2,0,0,0,0,0|1,0,0]=3 63 B8R0.7 OCCCCCC(O)=O HMDB0012843 [2,0,0,0,0,0|2,0,0]=4 64 B10R0.3 CC(CCO)CCCC(C)=C HMDB0037171 [1,1,0,0,0,0|2,0,0]=4 65 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [1,1,0,0,0,0|0,0,1]=3 66 B10R0.6 CCCCCC(=O)CC(O)=O HMDB0010721 [1,1,0,0,0,0|1,0,1]=4 67 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [1,1,0,0,0,0|1,0,1]=4 68 B10R0.6 CCCCCC(O)CC(O)=O HMDB0001954 [1,1,0,0,0,0|1,0,0]=3 69 B10R0.6 [C@@H](O)(CCCCC)CC(O)=O HMDB0010722 [1,1,0,0,0,0|1,0,0]=3 70 B10R0.74 CCC/C=C/CCC(=O)OC HMDB0039794 [1,1,0,0,0,0|0,0,2]=4 71 B10R0.74 CCCCC/C=C/C(=O)OC HMDB0032413 [1,1,0,0,0,0|0,0,2]=4 72 B10R0.74 CCCCC/C=C\C(=O)OC HMDB0037496 [1,1,0,0,0,0|0,0,2]=4 73 B10R0.74 CCCCCC#CC(=O)OC HMDB0031302 [1,1,0,0,0,0|0,0,2]=4 74 B10R0.74 CCCCCCCC(=O)CC HMDB0032212 [1,1,0,0,0,0|0,0,0]=2 75 B10R0.74 CCCCCCCC(=O)OC HMDB0031291 [1,1,0,0,0,0|0,0,0]=2 76 B10R0.74 CCCCCCCC(=O)OO HMDB0032827 [1,1,0,0,0,0|1,0,0]=3 77 B10R0.74 CCCCCCCC(O)CC HMDB0031408 [1,1,0,0,0,0|0,0,2]=4 78 B10R0.75 CCCCCCC(=O)C(O)=O HMDB0013211 [1,1,0,0,0,0|1,0,1]=4 79 B10R0.75 CCCCCCC(N)C(O)=O HMDB0000991 [1,1,0,0,0,0|1,0,0]=3 80 B10R0.75 CCCCCCC(O)C(O)=O HMDB0000711 [1,1,0,0,0,0|1,0,0]=3 81 B10R0.75 CCCCCC[C@@H](O)C(O)=O HMDB0002264 [1,1,0,0,0,0|1,0,0]=3 82 B10R0.75 CNCCCC[C@H](N)C(O)=O HMDB0002038 [1,1,0,0,0,0|2,0,0]=4 83 B10R0.78 CCCCC(C)CCC(O)=O HMDB0031557 [1,1,0,0,0,0|1,0,0]=3 84 B10R0.97 CC(C)CCCCOC(C)=O HMDB0032406 [1,1,0,0,0,0|0,0,0]=2 85 B10R0.97 CC(O)CCCCCC(O)=O HMDB0000486 [1,1,0,0,0,0|1,0,0]=3 86 B10R0.1 CCCCCCC(=O)OCC HMDB0000798 [1,1,0,0,0,0|0,0,2]=4 87 B10R0.71 CCCCCCC/C=C/C=O HMDB0030999 [1,1,0,0,0,0|1,0,0]=3 88 B10R0.71 CCCCCCC/C=C/CO HMDB0032532 [1,1,0,0,0,0|1,0,0]=3 89 B10R0.71 CCCCCCCCCC=C HMDB0029551 [1,1,0,0,0,0|1,0,1]=4 90 B10R0.71 CCCCCCCCCC=O HMDB0011623 [1,1,0,0,0,0|1,0,0]=3 91 B10R0.71 CCCCCCCCCCC HMDB0031445 [1,1,0,0,0,0|1,0,1]=4 92 B10R0.71 CCCCCCCCCCO HMDB0011624 [1,1,0,0,0,0|1,0,1]=4 93 B10R0.91 CCCCCC(O)/C=C/C=O HMDB0004362 [1,1,0,0,0,0|1,0,1]=4 94 B12R0.4 CCCCCCCC(=O)CC(O)=O HMDB0010724 [0,2,0,0,0,0|2,0,0]=4 95 B12R0.4 CCCCCCCC(=O)CC([O-])=O HMDB0039846 [0,2,0,0,0,0|2,0,0]=4 96 B12R0.4 CCCCCCCC(O)CC(O)=O HMDB0002203 [0,2,0,0,0,0|2,0,0]=4 97 B12R0.4 [C@@H](O)(CCCCCCC)CC(O)=O HMDB0010725 [0,2,0,0,0,0|2,0,0]=4 98 B12R0.241 COC(=O)CCCC(C)OC(C)=O HMDB0032387 [0,2,0,0,0,0|1,0,1]=4 99 B12R0.44 CC(C)CCCC(C)CCC(O)=O HMDB0002373 [0,2,0,0,0,0|2,0,0]=4 100 B12R0.184 CCC(C)CCCCCCC(O)=O HMDB0038237 [0,2,0,0,0,0|2,0,0]=4 101 B12R0.1 CCCCCC/C=C\C(=O)OCC HMDB0031272 [0,2,0,0,0,0|1,0,1]=4 102 B12R0.1 CCCCCCCCC(=O)OCC HMDB0040193 [0,2,0,0,0,0|1,0,0]=3 103 B12R0.1 CCCCCCCOC(=O)CCC HMDB0034460 [0,2,0,0,0,0|0,0,0]=2 104 B12R0.248 CC/C=C\CCCCOC(=O)CC HMDB0038906 [0,2,0,0,0,0|0,0,1]=3 105 B12R0.248 CCCC/C=C\CCOC(=O)CC HMDB0032453 [0,2,0,0,0,0|0,0,1]=3 106 B12R0.248 CCCCCCC/C=C/C(=O)OC HMDB0032396 [0,2,0,0,0,0|1,0,0]=3 107 B12R0.248 CCCCCCCCCC(=O)OC HMDB0033848 [0,2,0,0,0,0|1,0,0]=3 108 B12R0.248 CCCCCCCCCC(C)C=O HMDB0031734 [0,2,0,0,0,0|1,0,1]=4 109 B12R0.248 CCCCCCCCOC(=O)CC HMDB0034134 [0,2,0,0,0,0|0,0,0]=2 110 B12R0.251 CCCCCCCCC(=O)C(C)=O HMDB0031843 [0,2,0,0,0,0|1,0,0]=3 111 B12R0.233 CC/C=C\CC(O)CCOC(C)=O HMDB0030369 [0,2,0,0,0,0|0,0,1]=3 112 B12R0.234 CC(=O)NCCCCNCCCN HMDB0002189 [0,2,0,0,0,0|1,0,0]=3 113 B12R0.234 CC(=O)NCCCNCCCCN HMDB0001276 [0,2,0,0,0,0|1,0,0]=3 114 B12R0.234 CCCCCCCCCCC(C)=O HMDB0031019 [0,2,0,0,0,0|1,0,0]=3 115 B12R0.234 CCCCCCCCCCC(O)=O HMDB0000947 [0,2,0,0,0,0|2,0,0]=4 116 B12R0.234 CCCCCCCCCOC(C)=O HMDB0040266 [0,2,0,0,0,0|0,0,0]=2 117 B12R0.234 OC(=O)CCCCCCCCC=C HMDB0033724 [0,2,0,0,0,0|2,0,0]=4 118 B12R0.268 CC(C)CCCCCCCC(O)=O HMDB0034456 [0,2,0,0,0,0|2,0,0]=4 119 B10R1.10 CCCC1CCOC(C)S1 HMDB0031572 [1,0,0,1,0,0|0,1,1]=4 120 B10R1.18 CC(=O)CC1CCCCN1 HMDB0030325 [1,0,0,1,0,0|1,0,0]=3 121 B10R1.18 CC(=O)C[C@H]1CCCCN1 HMDB0030324 [1,0,0,1,0,0|1,0,0]=3 122 B10R1.18 CC(=O)OC1CCCCC1 HMDB0031352 [1,0,0,1,0,0|0,0,0]=2 123 B10R1.18 OC(=O)CC1CCCCC1 HMDB0031403 [1,0,0,1,0,0|1,0,0]=3 124 B10R1.66 CC(=O)OCC1CCCO1 HMDB0031176 [1,0,0,1,0,0|1,0,0]=3 125 B12R1.7 CCCCCCC1OCC(C)O1 HMDB0032302 [0,1,0,1,0,0|0,0,2]=4 126 B12R1.252 CC(=O)OCCC1CCCCC1 HMDB0031362 [0,1,0,1,0,0|0,0,0]=2 127 B12R1.28 CCCCCC1CCOC(C)O1 HMDB0032155 [0,1,0,1,0,0|0,0,2]=4 128 B12R2.598 CC1CCC2CC1OC2(C)C HMDB0037019 [0,0,0,2,0,0|1,0,1]=4