0 B10R0.74 CCC/C=C/CCC(=O)OC HMDB0039794 [0,0,0,0,0,0|0,0,2]=2 1 B10R0.74 CCCCC/C=C/C(=O)OC HMDB0032413 [0,0,0,0,0,0|0,0,2]=2 2 B10R0.74 CCCCC/C=C\C(=O)OC HMDB0037496 [0,0,0,0,0,0|0,0,2]=2 3 B10R0.74 CCCCCC#CC(=O)OC HMDB0031302 [0,0,0,0,0,0|0,0,2]=2 4 B10R0.74 CCCCCCCC(=O)CC HMDB0032212 [0,0,0,0,0,0|1,0,0]=1 5 B10R0.74 CCCCCCCC(=O)OC HMDB0031291 [0,0,0,0,0,0|0,0,0]=0 6 B10R0.74 CCCCCCCC(=O)OO HMDB0032827 [0,0,0,0,0,0|1,0,0]=1 7 B10R0.74 CCCCCCCC(O)C=C HMDB0039854 [0,0,0,0,0,0|1,0,3]=4 8 B10R0.74 CCCCCCCC(O)CC HMDB0031408 [0,0,0,0,0,0|1,0,2]=3 9 B10R0.74 COC(=O)CC/C=C/CC=C HMDB0040285 [0,0,0,0,0,0|0,0,4]=4 10 B9R0.2 CC(=O)NCCCCCN HMDB0002284 [1,0,0,0,0,0|2,0,0]=3 11 B9R0.2 CC/C=C/CCOC(C)=O HMDB0032533 [1,0,0,0,0,0|1,0,2]=4 12 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [1,0,0,0,0,0|0,0,2]=3 13 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [1,0,0,0,0,0|0,0,2]=3 14 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [1,0,0,0,0,0|0,0,2]=3 15 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [1,0,0,0,0,0|0,0,2]=3 16 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [1,0,0,0,0,0|0,0,0]=1 17 B9R0.2 CCCCCCCC(C)O HMDB0033916 [1,0,0,0,0,0|0,0,2]=3 18 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [1,0,0,0,0,0|0,0,0]=1 19 B9R0.2 CCCCCCC[N+](O)=O HMDB0013811 [1,0,0,0,0,0|1,0,0]=2 20 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [1,0,0,0,0,0|1,0,0]=2 21 B9R0.45 CC/C=C\CCCCCO HMDB0040581 [1,0,0,0,0,0|2,0,1]=4 22 B9R0.45 CCCCCC/C=C/CO HMDB0041498 [1,0,0,0,0,0|2,0,1]=4 23 B9R0.45 CCCCCC/C=C\C=O HMDB0031269 [1,0,0,0,0,0|2,0,1]=4 24 B9R0.45 CCCCCC/C=C\CO HMDB0041499 [1,0,0,0,0,0|2,0,1]=4 25 B9R0.45 CCCCCCCCCC HMDB0031450 [1,0,0,0,0,0|1,0,1]=3 26 B9R0.45 CCCCCCCCCO HMDB0031265 [1,0,0,0,0,0|2,0,1]=4 27 B9R0.46 CCCC/C=C/C(=O)OC HMDB0039872 [1,0,0,0,0,0|0,0,2]=3 28 B9R0.46 CCCCCCC(=O)CC HMDB0031267 [1,0,0,0,0,0|1,0,0]=2 29 B9R0.46 CCCCCCC(=O)OC HMDB0031478 [1,0,0,0,0,0|0,0,0]=1 30 B9R0.46 CCCCCCC(O)CC HMDB0031732 [1,0,0,0,0,0|1,0,2]=4 31 B9R0.46 CCCCCOC(=O)CC HMDB0031638 [1,0,0,0,0,0|2,0,0]=3 32 B11R0.4 CCC/C=C/CCC(=O)OCC HMDB0039795 [0,1,0,0,0,0|0,0,2]=3 33 B11R0.4 CCCC/C=C/CC(=O)OCC HMDB0032275 [0,1,0,0,0,0|0,0,2]=3 34 B11R0.4 CCCCC/C=C\C(=O)OCC HMDB0037497 [0,1,0,0,0,0|0,0,2]=3 35 B11R0.4 CCCCCC/C=C(/C)CCO HMDB0031064 [0,1,0,0,0,0|2,0,1]=4 36 B11R0.4 CCCCCCCC(=O)OCC HMDB0040195 [0,1,0,0,0,0|0,0,0]=1 37 B11R0.4 CCCCCCOC(=O)/C=C\C HMDB0036211 [0,1,0,0,0,0|2,0,0]=3 38 B11R0.4 CCCCCCOC(=O)CCC HMDB0033620 [0,1,0,0,0,0|2,0,0]=3 39 B11R0.40 CCCCC/C=C\CC(=O)OC HMDB0029859 [0,1,0,0,0,0|0,0,1]=2 40 B11R0.40 CCCCCC/C=C\C(=O)OC HMDB0040194 [0,1,0,0,0,0|0,0,1]=2 41 B11R0.40 CCCCCCC#CC(=O)OC HMDB0031273 [0,1,0,0,0,0|0,0,1]=2 42 B11R0.40 CCCCCCCCC(=O)OC HMDB0031264 [0,1,0,0,0,0|0,0,0]=1 43 B11R0.106 COC(=O)CCCCC(=O)OC HMDB0041606 [0,1,0,0,0,0|1,0,1]=3 44 B11R0.124 CCCCCCCC(OC)OC HMDB0040267 [0,1,0,0,0,0|0,0,2]=3 45 B11R1.25 CCC(=O)OCC1CCCO1 HMDB0031177 [0,0,0,1,0,0|3,0,0]=4 46 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,0,0,1,0,0|2,0,0]=3 47 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,0,0,1,0,0|2,0,1]=4 48 B8R0.4 C(=O)C=CCCCCC HMDB0013809 [2,0,0,0,0,0|0,0,2]=4 49 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [2,0,0,0,0,0|0,0,2]=4 50 B8R0.4 CCCCCCCC=C HMDB0031270 [2,0,0,0,0,0|0,0,1]=3 51 B8R0.4 CCCCCCCC=O HMDB0001140 [2,0,0,0,0,0|0,0,0]=2 52 B8R0.4 CCCCCCCCC HMDB0029595 [2,0,0,0,0,0|0,0,1]=3 53 B8R0.4 CCCCCCCCO HMDB0001183 [2,0,0,0,0,0|0,0,1]=3 54 B8R0.4 CCCCSCCCC HMDB0031660 [2,0,0,0,0,0|1,0,1]=4 55 B8R0.7 CC(=O)NCCCCN HMDB0002064 [2,0,0,0,0,0|2,0,0]=4 56 B8R0.7 CC/C=C\CCC(O)=O HMDB0033793 [2,0,0,0,0,0|0,0,2]=4 57 B8R0.7 CCCC/C=C/C(O)=O HMDB0031484 [2,0,0,0,0,0|0,0,2]=4 58 B8R0.7 CCCCCCC(C)=O HMDB0031294 [2,0,0,0,0,0|0,0,0]=2 59 B8R0.7 CCCCCCC(C)C HMDB0031556 [2,0,0,0,0,0|1,0,1]=4 60 B8R0.7 CCCCCCC(C)O HMDB0034261 [2,0,0,0,0,0|0,0,2]=4 61 B8R0.7 CCCCCCC(O)=O HMDB0000666 [2,0,0,0,0,0|0,0,0]=2 62 B8R0.7 CCCCCC[N+](O)=O HMDB0013812 [2,0,0,0,0,0|1,0,0]=3 63 B8R0.7 CCCCOCC(O)=O HMDB0041844 [2,0,0,0,0,0|1,0,0]=3 64 B8R0.7 CSCCCOC(C)=O HMDB0031717 [2,0,0,0,0,0|2,0,0]=4 65 B8R0.7 OC(=O)CCCCC=O HMDB0012882 [2,0,0,0,0,0|1,0,1]=4 66 B8R0.7 OCCCCCC(O)=O HMDB0012843 [2,0,0,0,0,0|1,0,0]=3 67 B8R0.6 CC/C=C\CC(=O)OC HMDB0031504 [2,0,0,0,0,0|0,0,2]=4 68 B8R0.6 CCC/C=C/C(=O)OC HMDB0031500 [2,0,0,0,0,0|0,0,2]=4 69 B8R0.6 CCCCCC(=O)C=C HMDB0031309 [2,0,0,0,0,0|1,0,1]=4 70 B8R0.6 CCCCCC(=O)CC HMDB0031295 [2,0,0,0,0,0|1,0,0]=3 71 B8R0.6 CCCCOC(=O)CC HMDB0030052 [2,0,0,0,0,0|2,0,0]=4 72 B8R0.6 COC(=O)CCCSC HMDB0037619 [2,0,0,0,0,0|1,0,0]=3 73 B10R0.3 CC(CCO)CCCC(C)=C HMDB0037171 [1,1,0,0,0,0|2,0,0]=4 74 B10R0.4 CCCC/C=C/COC(C)=O HMDB0032307 [1,1,0,0,0,0|0,0,2]=4 75 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [1,1,0,0,0,0|0,0,1]=3 76 B10R0.4 CCCCCCCCC(C)=O HMDB0031409 [1,1,0,0,0,0|0,0,0]=2 77 B10R0.4 CCCCCCCCC(O)=O HMDB0000847 [1,1,0,0,0,0|0,0,0]=2 78 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [1,1,0,0,0,0|0,0,0]=2 79 B10R0.4 NCCCNCCCC(O)=O HMDB0006009 [1,1,0,0,0,0|1,0,0]=3 80 B10R0.4 [NH3+]CCCCNCCC(O)=O HMDB0006078 [1,1,0,0,0,0|1,0,0]=3 81 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [1,1,0,0,0,0|0,0,1]=3 82 B10R0.6 CCCCCC(=O)CC(O)=O HMDB0010721 [1,1,0,0,0,0|0,0,1]=3 83 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [1,1,0,0,0,0|0,0,2]=4 84 B10R0.6 CCCCCC(O)CC(O)=O HMDB0001954 [1,1,0,0,0,0|0,0,0]=2 85 B10R0.6 [C@@H](O)(CCCCC)CC(O)=O HMDB0010722 [1,1,0,0,0,0|0,0,0]=2 86 B10R0.75 CCCCCCC(=O)C(O)=O HMDB0013211 [1,1,0,0,0,0|0,0,1]=3 87 B10R0.75 CCCCCCC(N)C(O)=O HMDB0000991 [1,1,0,0,0,0|0,0,0]=2 88 B10R0.75 CCCCCCC(O)C(O)=O HMDB0000711 [1,1,0,0,0,0|0,0,0]=2 89 B10R0.75 CCCCCC[C@@H](O)C(O)=O HMDB0002264 [1,1,0,0,0,0|0,0,0]=2 90 B10R0.75 CNCCCC[C@H](N)C(O)=O HMDB0002038 [1,1,0,0,0,0|1,0,0]=3 91 B10R0.78 CCCCC(=O)NCC(O)=O HMDB0000927 [1,1,0,0,0,0|1,0,1]=4 92 B10R0.78 CCCCC(C)CCC(O)=O HMDB0031557 [1,1,0,0,0,0|0,0,0]=2 93 B10R0.97 CC(=O)NCCCCC(O)=O HMDB0012175 [1,1,0,0,0,0|1,0,1]=4 94 B10R0.97 CC(C)CCCCOC(C)=O HMDB0032406 [1,1,0,0,0,0|1,0,0]=3 95 B10R0.97 CC(O)CCCCCC(O)=O HMDB0000486 [1,1,0,0,0,0|0,0,0]=2 96 B10R0.97 OC(=O)CCCCCC(O)=O HMDB0000857 [1,1,0,0,0,0|1,0,1]=4 97 B10R0.71 CCCCCC/C=C/CCC HMDB0031205 [1,1,0,0,0,0|1,0,1]=4 98 B10R0.71 CCCCCCC/C=C/C=O HMDB0030999 [1,1,0,0,0,0|1,0,1]=4 99 B10R0.71 CCCCCCC/C=C/CO HMDB0032532 [1,1,0,0,0,0|1,0,0]=3 100 B10R0.71 CCCCCCCCCCC HMDB0031445 [1,1,0,0,0,0|1,0,1]=4 101 B10R0.71 CCCCCCCCCCO HMDB0011624 [1,1,0,0,0,0|1,0,1]=4 102 B10R0.71 OCCC=CCCCCCC HMDB0013810 [1,1,0,0,0,0|1,0,1]=4 103 B10R0.41 CCCCCCC(OC)OC HMDB0040432 [1,1,0,0,0,0|0,0,2]=4 104 B12R0.1 CCCCCC/C=C\C(=O)OCC HMDB0031272 [0,2,0,0,0,0|0,0,1]=3 105 B12R0.1 CCCCCCCCC(=O)OCC HMDB0040193 [0,2,0,0,0,0|0,0,0]=2 106 B12R0.1 CCCCCCCOC(=O)CCC HMDB0034460 [0,2,0,0,0,0|1,0,0]=3 107 B12R0.4 CCCCCCCC(=O)CC(O)=O HMDB0010724 [0,2,0,0,0,0|1,0,1]=4 108 B12R0.4 CCCCCCCC(=O)CC([O-])=O HMDB0039846 [0,2,0,0,0,0|1,0,1]=4 109 B12R0.4 CCCCCCOC(=O)CC(C)C HMDB0032044 [0,2,0,0,0,0|2,0,0]=4 110 B12R0.4 CCCCCCOC(=O)CC(C)S HMDB0032327 [0,2,0,0,0,0|2,0,0]=4 111 B12R0.49 CCCCCCOC(=O)C(C)CC HMDB0039215 [0,2,0,0,0,0|2,0,0]=4 112 B12R0.206 CCCCCCCC(=O)OCC=C HMDB0040593 [0,2,0,0,0,0|0,0,0]=2 113 B12R0.239 CCCCCC(O)CC(=O)OCC HMDB0041600 [0,2,0,0,0,0|0,0,0]=2 114 B12R0.239 CCOC(=O)CC(O)C/C=C\CC HMDB0030367 [0,2,0,0,0,0|0,0,2]=4 115 B12R0.285 CCCC(S)CCOC(=O)CCC HMDB0038948 [0,2,0,0,0,0|2,0,0]=4 116 B12R0.57 CCCCCCCCC(OC)OC HMDB0034151 [0,2,0,0,0,0|0,0,2]=4 117 B12R0.248 CC/C=C\CCCCOC(=O)CC HMDB0038906 [0,2,0,0,0,0|1,0,1]=4 118 B12R0.248 CCCC/C=C\CCOC(=O)CC HMDB0032453 [0,2,0,0,0,0|1,0,1]=4 119 B12R0.248 CCCCC/C=C\C=C\C(=O)OC HMDB0034730 [0,2,0,0,0,0|0,0,2]=4 120 B12R0.248 CCCCCCC/C=C/C(=O)OC HMDB0032396 [0,2,0,0,0,0|0,0,0]=2 121 B12R0.248 CCCCCCCCCC(=O)OC HMDB0033848 [0,2,0,0,0,0|0,0,0]=2 122 B12R0.248 CCCCCCCCOC(=O)CC HMDB0034134 [0,2,0,0,0,0|1,0,0]=3 123 B12R0.248 COC(=O)CC/C=C\CC/C=C\C HMDB0034708 [0,2,0,0,0,0|0,0,2]=4 124 B12R0.251 CCCCCCCCC(=O)C(C)=O HMDB0031843 [0,2,0,0,0,0|1,0,0]=3 125 B12R0.240 COC(=O)CC(C)CCC=C(C)C HMDB0037225 [0,2,0,0,0,0|0,0,2]=4 126 B12R0.241 COC(=O)CCCC(C)OC(C)=O HMDB0032387 [0,2,0,0,0,0|1,0,1]=4 127 B10R1.18 CC(=O)CC1CCCCN1 HMDB0030325 [1,0,0,1,0,0|1,0,0]=3 128 B10R1.18 CC(=O)C[C@H]1CCCCN1 HMDB0030324 [1,0,0,1,0,0|1,0,0]=3 129 B10R1.18 CC(=O)OC1CCCCC1 HMDB0031352 [1,0,0,1,0,0|1,0,0]=3 130 B10R1.18 OC(=O)CC1CCCCC1 HMDB0031403 [1,0,0,1,0,0|0,0,0]=2 131 B10R1.66 CC(=O)OCC1CCCO1 HMDB0031176 [1,0,0,1,0,0|2,0,0]=4 132 B10R1.15 COC(=O)C1CCCCC1 HMDB0031343 [1,0,0,1,0,0|0,0,0]=2 133 B12R1.32 CCCC(=O)OC1CCCCC1 HMDB0034427 [0,1,0,1,0,0|2,0,0]=4