0 B10R0.4 CCCC/C=C/COC(C)=O HMDB0032307 [0,0,0,0,0,0|2,0,2]=4 1 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [0,0,0,0,0,0|0,0,2]=2 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|0,0,0]=0 4 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [0,0,0,0,0,0|2,0,0]=2 5 B10R0.4 NCCCNCCCC(O)=O HMDB0006009 [0,0,0,0,0,0|2,0,0]=2 6 B10R0.4 OCC=C=CCCCC(O)=O HMDB0031101 [0,0,0,0,0,0|1,0,3]=4 7 B10R0.4 [NH3+]CCCCNCCC(O)=O HMDB0006078 [0,0,0,0,0,0|2,0,0]=2 8 B9R0.2 CC(=O)NCCCCCN HMDB0002284 [1,0,0,0,0,0|3,0,0]=4 9 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [1,0,0,0,0,0|0,0,2]=3 10 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [1,0,0,0,0,0|0,0,2]=3 11 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [1,0,0,0,0,0|0,0,2]=3 12 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [1,0,0,0,0,0|0,0,2]=3 13 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [1,0,0,0,0,0|1,0,0]=2 14 B9R0.2 CCCCCCCC(C)O HMDB0033916 [1,0,0,0,0,0|1,0,1]=3 15 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [1,0,0,0,0,0|0,0,0]=1 16 B9R0.2 CCCCCCC[N+](O)=O HMDB0013811 [1,0,0,0,0,0|1,0,0]=2 17 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [1,0,0,0,0,0|2,0,0]=3 18 B9R0.45 CC/C=C\CCCCC=O HMDB0030958 [1,0,0,0,0,0|0,0,2]=3 19 B9R0.45 CC/C=C\CCCCCO HMDB0040581 [1,0,0,0,0,0|0,0,3]=4 20 B9R0.45 CCCC/C=C/CCC=O HMDB0032535 [1,0,0,0,0,0|0,0,2]=3 21 B9R0.45 CCCCC/C=C/CCO HMDB0041601 [1,0,0,0,0,0|0,0,3]=4 22 B9R0.45 CCCCC/C=C\CCO HMDB0030959 [1,0,0,0,0,0|0,0,3]=4 23 B9R0.45 CCCCCC/C=C/CO HMDB0041498 [1,0,0,0,0,0|0,0,3]=4 24 B9R0.45 CCCCCC/C=C\C=O HMDB0031269 [1,0,0,0,0,0|0,0,2]=3 25 B9R0.45 CCCCCC/C=C\CO HMDB0041499 [1,0,0,0,0,0|0,0,3]=4 26 B9R0.45 CCCCCCCCCC HMDB0031450 [1,0,0,0,0,0|1,0,1]=3 27 B9R0.45 CCCCCCCCCO HMDB0031265 [1,0,0,0,0,0|0,0,1]=2 28 B9R0.45 CSCCCCCCC#N HMDB0031890 [1,0,0,0,0,0|2,0,1]=4 29 B9R0.45 NCCCNCCCC=O HMDB0012135 [1,0,0,0,0,0|2,0,0]=3 30 B11R0.2 CCCCCCC(O)CC(O)=O HMDB0031513 [0,1,0,0,0,0|0,0,0]=1 31 B11R0.30 CC(C)/C=C/CCCCC(O)=O HMDB0012183 [0,1,0,0,0,0|0,0,2]=3 32 B11R0.30 OC(=O)CCCCCCC(O)=O HMDB0000893 [0,1,0,0,0,0|1,0,1]=3 33 B11R0.30 OC(=O)CCCNCCC(O)=O HMDB0002201 [0,1,0,0,0,0|2,0,1]=4 34 B11R0.40 CCCCC/C=C\CC(=O)OC HMDB0029859 [0,1,0,0,0,0|0,0,2]=3 35 B11R0.40 CCCCCC/C=C\C(=O)OC HMDB0040194 [0,1,0,0,0,0|0,0,2]=3 36 B11R0.40 CCCCCCC#CC(=O)OC HMDB0031273 [0,1,0,0,0,0|0,0,2]=3 37 B11R0.40 CCCCCCCCC(=O)OC HMDB0031264 [0,1,0,0,0,0|0,0,0]=1 38 B11R0.46 CCCCCC(=O)NCC(O)=O HMDB0000701 [0,1,0,0,0,0|1,0,1]=3 39 B11R0.46 CCCCCC(C)CCC(O)=O HMDB0034849 [0,1,0,0,0,0|0,0,0]=1 40 B11R0.147 CCCCC(S)CCOC(C)=O HMDB0032372 [0,1,0,0,0,0|2,0,0]=3 41 B11R0.148 CC/C=C\CCCCOC(C)=O HMDB0029358 [0,1,0,0,0,0|1,0,2]=4 42 B11R0.148 CCCC/C=C/CCCC(O)=O HMDB0039768 [0,1,0,0,0,0|0,0,1]=2 43 B11R0.148 CCCCC/C=C\CCC(O)=O HMDB0004980 [0,1,0,0,0,0|0,0,1]=2 44 B11R0.148 CCCCC/C=C\COC(C)=O HMDB0031297 [0,1,0,0,0,0|1,0,2]=4 45 B11R0.148 CCCCCC/C=C\CC(O)=O HMDB0031002 [0,1,0,0,0,0|0,0,1]=2 46 B11R0.148 CCCCCCC/C=C/C(O)=O HMDB0010726 [0,1,0,0,0,0|0,0,1]=2 47 B11R0.148 CCCCCCCCCC(C)O HMDB0030942 [0,1,0,0,0,0|1,0,1]=3 48 B11R0.148 CCCCCCCCCC(O)=O HMDB0000511 [0,1,0,0,0,0|0,0,0]=1 49 B11R0.148 CCCCCCCCOC(C)=O HMDB0038602 [0,1,0,0,0,0|1,0,0]=2 50 B11R0.148 OC(=O)CCCCCCCC=C HMDB0031003 [0,1,0,0,0,0|0,0,1]=2 51 B11R0.176 OC(=N)CCCCC(S)CCS HMDB0000985 [0,1,0,0,0,0|2,0,0]=3 52 B11R0.176 OC(=O)CCCCC(S)CCS HMDB0012210 [0,1,0,0,0,0|1,0,0]=2 53 B11R1.24 CCCCC1CCCC(=O)O1 HMDB0031514 [0,0,0,1,0,0|0,0,0]=1 54 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,0,0,1,0,0|0,0,0]=1 55 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,0,0,1,0,0|0,0,2]=3 56 B11R1.86 CN1CCCCC1CC(C)=O HMDB0030326 [0,0,0,1,0,0|2,0,0]=3 57 B8R0.4 C(=O)C=CCCCCC HMDB0013809 [2,0,0,0,0,0|0,0,2]=4 58 B8R0.4 CC/C=C\CCCCO HMDB0031298 [2,0,0,0,0,0|0,0,2]=4 59 B8R0.4 CCCC/C=C/CCO HMDB0035768 [2,0,0,0,0,0|0,0,2]=4 60 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [2,0,0,0,0,0|0,0,2]=4 61 B8R0.4 CCCCCCCC=C HMDB0031270 [2,0,0,0,0,0|0,0,1]=3 62 B8R0.4 CCCCCCCC=O HMDB0001140 [2,0,0,0,0,0|0,0,0]=2 63 B8R0.4 CCCCCCCCC HMDB0029595 [2,0,0,0,0,0|0,0,1]=3 64 B8R0.4 CCCCCCCCO HMDB0001183 [2,0,0,0,0,0|0,0,0]=2 65 B8R0.4 CCCCSCCCC HMDB0031660 [2,0,0,0,0,0|1,0,1]=4 66 B8R0.7 CC/C=C\CCC(O)=O HMDB0033793 [2,0,0,0,0,0|0,0,2]=4 67 B8R0.7 CCCC/C=C/C(O)=O HMDB0031484 [2,0,0,0,0,0|0,0,2]=4 68 B8R0.7 CCCCCCC(C)=O HMDB0031294 [2,0,0,0,0,0|1,0,0]=3 69 B8R0.7 CCCCCCC(C)O HMDB0034261 [2,0,0,0,0,0|1,0,1]=4 70 B8R0.7 CCCCCCC(O)=O HMDB0000666 [2,0,0,0,0,0|0,0,0]=2 71 B8R0.7 CCCCCC[N+](O)=O HMDB0013812 [2,0,0,0,0,0|1,0,0]=3 72 B8R0.7 CCCCOCC(O)=O HMDB0041844 [2,0,0,0,0,0|1,0,0]=3 73 B8R0.7 OC(=O)CCCCC=O HMDB0012882 [2,0,0,0,0,0|1,0,1]=4 74 B8R0.7 OCCCCCC(O)=O HMDB0012843 [2,0,0,0,0,0|1,0,0]=3 75 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [1,1,0,0,0,0|1,0,1]=4 76 B10R0.6 CCCCCC(=O)CC(O)=O HMDB0010721 [1,1,0,0,0,0|0,0,1]=3 77 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [1,1,0,0,0,0|0,0,2]=4 78 B10R0.6 CCCCCC(O)CC(O)=O HMDB0001954 [1,1,0,0,0,0|0,0,0]=2 79 B10R0.6 [C@@H](O)(CCCCC)CC(O)=O HMDB0010722 [1,1,0,0,0,0|0,0,0]=2 80 B10R0.74 CCC/C=C/CCC(=O)OC HMDB0039794 [1,1,0,0,0,0|0,0,2]=4 81 B10R0.74 CCCCC/C=C/C(=O)OC HMDB0032413 [1,1,0,0,0,0|0,0,2]=4 82 B10R0.74 CCCCC/C=C\C(=O)OC HMDB0037496 [1,1,0,0,0,0|0,0,2]=4 83 B10R0.74 CCCCCC#CC(=O)OC HMDB0031302 [1,1,0,0,0,0|0,0,2]=4 84 B10R0.74 CCCCCCCC(=O)CC HMDB0032212 [1,1,0,0,0,0|1,0,0]=3 85 B10R0.74 CCCCCCCC(=O)OC HMDB0031291 [1,1,0,0,0,0|0,0,0]=2 86 B10R0.74 CCCCCCCC(=O)OO HMDB0032827 [1,1,0,0,0,0|0,0,0]=2 87 B10R0.74 CCCCCCCC(O)C=C HMDB0039854 [1,1,0,0,0,0|1,0,1]=4 88 B10R0.74 CCCCCCCC(O)CC HMDB0031408 [1,1,0,0,0,0|1,0,1]=4 89 B10R0.75 CCCCCCC(=O)C(O)=O HMDB0013211 [1,1,0,0,0,0|0,0,1]=3 90 B10R0.75 CCCCCCC(N)C(O)=O HMDB0000991 [1,1,0,0,0,0|0,0,0]=2 91 B10R0.75 CCCCCCC(O)C(O)=O HMDB0000711 [1,1,0,0,0,0|0,0,0]=2 92 B10R0.75 CCCCCC[C@@H](O)C(O)=O HMDB0002264 [1,1,0,0,0,0|0,0,0]=2 93 B10R0.75 CNCCCC[C@H](N)C(O)=O HMDB0002038 [1,1,0,0,0,0|1,0,0]=3 94 B10R0.78 CCCCC(=O)NCC(O)=O HMDB0000927 [1,1,0,0,0,0|1,0,1]=4 95 B10R0.78 CCCCC(C)CCC(O)=O HMDB0031557 [1,1,0,0,0,0|0,0,0]=2 96 B10R0.97 CC(=O)NCCCCC(O)=O HMDB0012175 [1,1,0,0,0,0|1,0,1]=4 97 B10R0.97 CC(C)CCCCOC(C)=O HMDB0032406 [1,1,0,0,0,0|2,0,0]=4 98 B10R0.97 CC(O)CCCCCC(O)=O HMDB0000486 [1,1,0,0,0,0|0,0,0]=2 99 B10R0.97 OC(=O)CCCCCC(O)=O HMDB0000857 [1,1,0,0,0,0|1,0,1]=4 100 B10R0.1 CCCCCCC(=O)CCO HMDB0037143 [1,1,0,0,0,0|0,0,2]=4 101 B10R0.71 CCCCC/C=C\CCCO HMDB0032206 [1,1,0,0,0,0|0,0,2]=4 102 B10R0.71 CCCCCCC/C=C/C=O HMDB0030999 [1,1,0,0,0,0|0,0,1]=3 103 B10R0.71 CCCCCCC/C=C/CO HMDB0032532 [1,1,0,0,0,0|0,0,1]=3 104 B10R0.71 CCCCCCCCCC=C HMDB0029551 [1,1,0,0,0,0|1,0,0]=3 105 B10R0.71 CCCCCCCCCC=O HMDB0011623 [1,1,0,0,0,0|0,0,0]=2 106 B10R0.71 CCCCCCCCCCC HMDB0031445 [1,1,0,0,0,0|1,0,1]=4 107 B10R0.71 CCCCCCCCCCO HMDB0011624 [1,1,0,0,0,0|0,0,1]=3 108 B10R0.71 OCCC=CCCCCCC HMDB0013810 [1,1,0,0,0,0|0,0,2]=4 109 B10R0.71 SCCCCCCCCCS HMDB0031710 [1,1,0,0,0,0|0,1,1]=4 110 B10R0.91 CCCCCC(O)/C=C/C=O HMDB0004362 [1,1,0,0,0,0|0,0,2]=4 111 B12R0.4 CCCCC/C=C\C(C)CC(O)=O HMDB0031063 [0,2,0,0,0,0|0,0,1]=3 112 B12R0.4 CCCCCC/C=C(/C)CC(O)=O HMDB0031062 [0,2,0,0,0,0|0,0,1]=3 113 B12R0.4 CCCCCCCC(=O)CC(O)=O HMDB0010724 [0,2,0,0,0,0|0,0,0]=2 114 B12R0.4 CCCCCCCC(=O)CC([O-])=O HMDB0039846 [0,2,0,0,0,0|0,0,1]=3 115 B12R0.4 CCCCCCCC(O)CC(O)=O HMDB0002203 [0,2,0,0,0,0|0,0,0]=2 116 B12R0.4 [C@@H](O)(CCCCCCC)CC(O)=O HMDB0010725 [0,2,0,0,0,0|0,0,0]=2 117 B12R0.270 OC(CCCCC(O)=O)CC(O)=O HMDB0000325 [0,2,0,0,0,0|1,0,1]=4 118 B12R0.42 CC(=O)NCCCC[C@H](N)C(O)=O HMDB0000206 [0,2,0,0,0,0|1,0,1]=4 119 B12R0.44 CC(C)CCCC(C)CCC(O)=O HMDB0002373 [0,2,0,0,0,0|0,0,0]=2 120 B12R0.184 CCC(C)CCCCCCC(O)=O HMDB0038237 [0,2,0,0,0,0|0,0,0]=2 121 B12R0.1 CCCCCC/C=C\C(=O)OCC HMDB0031272 [0,2,0,0,0,0|0,0,2]=4 122 B12R0.1 CCCCCCCCC(=O)OCC HMDB0040193 [0,2,0,0,0,0|0,0,0]=2 123 B12R0.1 CCCCCCCOC(=O)CCC HMDB0034460 [0,2,0,0,0,0|2,0,0]=4 124 B12R0.57 CCCCCCCCC(OC)OC HMDB0034151 [0,2,0,0,0,0|0,0,2]=4 125 B12R0.248 CCCCCCC/C=C/C(=O)OC HMDB0032396 [0,2,0,0,0,0|0,0,1]=3 126 B12R0.248 CCCCCCCCCC(=O)OC HMDB0033848 [0,2,0,0,0,0|0,0,0]=2 127 B12R0.248 CCCCCCCCCC(C)C=O HMDB0031734 [0,2,0,0,0,0|1,0,1]=4 128 B12R0.248 CCCCCCCCOC(=O)CC HMDB0034134 [0,2,0,0,0,0|1,0,0]=3 129 B12R0.251 CCCCCCCCC(=O)C(C)=O HMDB0031843 [0,2,0,0,0,0|0,0,1]=3 130 B12R0.255 CCCCCCC(=O)NCC(O)=O HMDB0013010 [0,2,0,0,0,0|0,0,1]=3 131 B12R0.234 CC(=O)NCCCCNCCCN HMDB0002189 [0,2,0,0,0,0|2,0,0]=4 132 B12R0.234 CC(=O)NCCCNCCCCN HMDB0001276 [0,2,0,0,0,0|2,0,0]=4 133 B12R0.234 CCCCCCCCCCC(C)=O HMDB0031019 [0,2,0,0,0,0|1,0,0]=3 134 B12R0.234 CCCCCCCCCCC(O)=O HMDB0000947 [0,2,0,0,0,0|0,0,0]=2 135 B12R0.234 CCCCCCCCCOC(C)=O HMDB0040266 [0,2,0,0,0,0|1,0,0]=3 136 B12R0.234 OC(=O)CCCCCCCCC=C HMDB0033724 [0,2,0,0,0,0|0,0,0]=2 137 B12R0.268 CC(C)CCCCCCCC(O)=O HMDB0034456 [0,2,0,0,0,0|0,0,0]=2 138 B12R0.268 OC(=O)CCCCCCCC(O)=O HMDB0000784 [0,2,0,0,0,0|0,0,1]=3 139 B10R1.18 CC(=O)CC1CCCCN1 HMDB0030325 [1,0,0,1,0,0|2,0,0]=4 140 B10R1.18 CC(=O)C[C@H]1CCCCN1 HMDB0030324 [1,0,0,1,0,0|2,0,0]=4 141 B10R1.18 CC(=O)OC1CCCCC1 HMDB0031352 [1,0,0,1,0,0|2,0,0]=4 142 B10R1.18 OC(=O)CC1CCCCC1 HMDB0031403 [1,0,0,1,0,0|0,0,0]=2 143 B12R1.7 CCCCCCC1OCC(C)O1 HMDB0032302 [0,1,0,1,0,0|1,0,1]=4 144 B12R1.252 CC(=O)OCCC1CCCCC1 HMDB0031362 [0,1,0,1,0,0|1,0,0]=3 145 B12R1.28 CCCCCC1CCOC(C)O1 HMDB0032155 [0,1,0,1,0,0|1,0,1]=4 146 B12R1.255 NC(=O)CCCCC1CCSS1 HMDB0000962 [0,1,0,1,0,0|2,0,0]=4 147 B12R1.255 OC(=O)CCCC[C@@H]1CCSS1 HMDB0001451 [0,1,0,1,0,0|1,0,0]=3