0 B12R0.234 CC(=O)NCCCCNCCCN HMDB0002189 [0,0,0,0,0,0|4,0,0]=4 1 B12R0.234 CC(=O)NCCCNCCCCN HMDB0001276 [0,0,0,0,0,0|4,0,0]=4 2 B12R0.234 CCCCCCCCCCC(C)=O HMDB0031019 [0,0,0,0,0,0|1,0,0]=1 3 B12R0.234 CCCCCCCCCCC(C)C HMDB0031287 [0,0,0,0,0,0|2,0,1]=3 4 B12R0.234 CCCCCCCCCCC(O)=O HMDB0000947 [0,0,0,0,0,0|0,0,0]=0 5 B12R0.234 CCCCCCCCCOC(C)=O HMDB0040266 [0,0,0,0,0,0|2,0,0]=2 6 B12R0.234 OC(=O)CCCCCCCCC=C HMDB0033724 [0,0,0,0,0,0|0,0,2]=2 7 B11R0.3 C=CCCCCCCCCC=O HMDB0031128 [1,0,0,0,0,0|0,0,2]=3 8 B11R0.3 CCCCCCCC/C=C/CO HMDB0034856 [1,0,0,0,0,0|0,0,3]=4 9 B11R0.3 CCCCCCCCCCC=O HMDB0030941 [1,0,0,0,0,0|0,0,0]=1 10 B11R0.3 CCCCCCCCCCCC HMDB0031444 [1,0,0,0,0,0|1,0,1]=3 11 B11R0.3 CCCCCCCCCCCO HMDB0013113 [1,0,0,0,0,0|0,0,1]=2 12 B11R0.3 OCCCCCCCCCC=C HMDB0031016 [1,0,0,0,0,0|2,0,0]=3 13 B11R0.148 CCCC/C=C/CCCC(O)=O HMDB0039768 [1,0,0,0,0,0|0,0,2]=3 14 B11R0.148 CCCCC/C=C\CCC(O)=O HMDB0004980 [1,0,0,0,0,0|0,0,2]=3 15 B11R0.148 CCCCCC/C=C\CC(O)=O HMDB0031002 [1,0,0,0,0,0|0,0,2]=3 16 B11R0.148 CCCCCCC/C=C/C(O)=O HMDB0010726 [1,0,0,0,0,0|0,0,2]=3 17 B11R0.148 CCCCCCCCCC(C)O HMDB0030942 [1,0,0,0,0,0|1,0,1]=3 18 B11R0.148 CCCCCCCCCC(O)=O HMDB0000511 [1,0,0,0,0,0|0,0,0]=1 19 B11R0.148 CCCCCCCCOC(C)=O HMDB0038602 [1,0,0,0,0,0|2,0,0]=3 20 B11R0.148 OC(=O)CCCCCCCC=C HMDB0031003 [1,0,0,0,0,0|0,0,2]=3 21 B13R0.1 CCCCCCC(=O)CCOC(C)=O HMDB0037179 [0,1,0,0,0,0|2,0,1]=4 22 B13R0.1 CCCCCCC(O)CCOC(C)=O HMDB0032443 [0,1,0,0,0,0|2,0,0]=3 23 B13R0.54 CCCCC/C=C\CCCOC(C)=O HMDB0032214 [0,1,0,0,0,0|1,0,2]=4 24 B13R0.54 CCCCCC/C=C\CCCC(O)=O HMDB0000529 [0,1,0,0,0,0|0,0,1]=2 25 B13R0.54 CCCCCCCCC/C=C/C(O)=O HMDB0010729 [0,1,0,0,0,0|0,0,1]=2 26 B13R0.54 CCCCCCCCCCCC(O)=O HMDB0000638 [0,1,0,0,0,0|0,0,0]=1 27 B13R0.54 CCCCCCCCCCOC(C)=O HMDB0040166 [0,1,0,0,0,0|1,0,0]=2 28 B13R0.54 OC(=O)CCCCCCCCCC=C HMDB0032248 [0,1,0,0,0,0|0,0,1]=2 29 B13R0.147 CCCCCCCCC#CC(=O)OC HMDB0030945 [0,1,0,0,0,0|0,0,2]=3 30 B13R0.147 COC(=O)CCCCCCC/C=C/C HMDB0037305 [0,1,0,0,0,0|0,0,2]=3 31 B13R0.147 COC(=O)CCCCCCCCC=C HMDB0029585 [0,1,0,0,0,0|0,0,2]=3 32 B13R0.154 CCCCCCCC(=O)NCC(O)=O HMDB0000832 [0,1,0,0,0,0|1,0,1]=3 33 B13R0.179 OC(=O)CCCCCCCCC(O)=O HMDB0000792 [0,1,0,0,0,0|1,0,1]=3 34 B13R0.188 NCSCCC(S)CCCCC(N)=O HMDB0006239 [0,1,0,0,0,0|3,0,0]=4 35 B13R0.188 NCSCCC(S)CCCCC(O)=O HMDB0013639 [0,1,0,0,0,0|2,0,0]=3 36 B13R0.202 OC(CCCCCCCC(O)=O)C=C HMDB0032662 [0,1,0,0,0,0|0,0,2]=3 37 B13R1.27 CCCCCCCC1OCC(C)O1 HMDB0032448 [0,0,0,1,0,0|2,0,1]=4 38 B13R1.279 O=C1CCCCCCCCCCC1 HMDB0031341 [0,0,0,1,0,0|1,0,0]=2 39 B13R1.1882 CCCCCCC1CC1CC(O)=O HMDB0031087 [0,0,0,1,0,0|0,0,0]=1 40 B10R0.71 CCCCC/C=C\CCCO HMDB0032206 [2,0,0,0,0,0|0,0,2]=4 41 B10R0.71 CCCCCCC/C=C/C=O HMDB0030999 [2,0,0,0,0,0|0,0,2]=4 42 B10R0.71 CCCCCCC/C=C/CO HMDB0032532 [2,0,0,0,0,0|0,0,2]=4 43 B10R0.71 CCCCCCCCCC=C HMDB0029551 [2,0,0,0,0,0|0,0,1]=3 44 B10R0.71 CCCCCCCCCC=O HMDB0011623 [2,0,0,0,0,0|0,0,0]=2 45 B10R0.71 CCCCCCCCCCC HMDB0031445 [2,0,0,0,0,0|0,0,1]=3 46 B10R0.71 CCCCCCCCCCO HMDB0011624 [2,0,0,0,0,0|0,0,0]=2 47 B10R0.71 OCCC=CCCCCCC HMDB0013810 [2,0,0,0,0,0|0,0,2]=4 48 B10R0.71 SCCCCCCCCCS HMDB0031710 [2,0,0,0,0,0|1,1,0]=4 49 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [2,0,0,0,0,0|0,0,2]=4 50 B10R0.4 CCCCCCCCC(C)=O HMDB0031409 [2,0,0,0,0,0|1,0,0]=3 51 B10R0.4 CCCCCCCCC(O)=O HMDB0000847 [2,0,0,0,0,0|0,0,0]=2 52 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [2,0,0,0,0,0|2,0,0]=4 53 B10R0.4 NCCCNCCCC(O)=O HMDB0006009 [2,0,0,0,0,0|2,0,0]=4 54 B10R0.4 [NH3+]CCCCNCCC(O)=O HMDB0006078 [2,0,0,0,0,0|2,0,0]=4 55 B12R0.5 CCCCCCCCC/C=C/C=O HMDB0031020 [1,1,0,0,0,0|0,0,1]=3 56 B12R0.5 CCCCCCCCCCCC=C HMDB0030930 [1,1,0,0,0,0|1,0,0]=3 57 B12R0.5 CCCCCCCCCCCC=O HMDB0033933 [1,1,0,0,0,0|0,0,0]=2 58 B12R0.5 CCCCCCCCCCCCO HMDB0011626 [1,1,0,0,0,0|0,0,1]=3 59 B12R0.248 CCCCCCCCCC(C)C=O HMDB0031734 [1,1,0,0,0,0|0,0,0]=2 60 B12R0.4 CCCCC/C=C\C(C)CC(O)=O HMDB0031063 [1,1,0,0,0,0|0,0,2]=4 61 B12R0.4 CCCCCC/C=C(/C)CC(O)=O HMDB0031062 [1,1,0,0,0,0|0,0,2]=4 62 B12R0.4 CCCCCCCC(=O)CC(O)=O HMDB0010724 [1,1,0,0,0,0|0,0,1]=3 63 B12R0.4 CCCCCCCC(=O)CC([O-])=O HMDB0039846 [1,1,0,0,0,0|0,0,2]=4 64 B12R0.4 CCCCCCCC(O)CC(O)=O HMDB0002203 [1,1,0,0,0,0|0,0,0]=2 65 B12R0.4 [C@@H](O)(CCCCCCC)CC(O)=O HMDB0010725 [1,1,0,0,0,0|0,0,0]=2 66 B12R0.184 CCC(C)CCCCCCC(O)=O HMDB0038237 [1,1,0,0,0,0|0,0,0]=2 67 B12R0.251 CCCCCCCCC(=O)C(C)=O HMDB0031843 [1,1,0,0,0,0|1,0,1]=4 68 B12R0.255 CCCCCCC(=O)NCC(O)=O HMDB0013010 [1,1,0,0,0,0|1,0,1]=4 69 B12R0.268 CC(C)CCCCCCCC(O)=O HMDB0034456 [1,1,0,0,0,0|0,0,0]=2 70 B12R0.268 OC(=O)CCCCCCCC(O)=O HMDB0000784 [1,1,0,0,0,0|1,0,1]=4 71 B14R0.2 CCCCCCCC(O)CCCC(O)=O HMDB0040169 [0,2,0,0,0,0|0,0,0]=2 72 B14R0.68 OC(=O)CCCCCCCCCC(O)=O HMDB0000888 [0,2,0,0,0,0|0,0,1]=3 73 B14R0.337 CCCCCCCCC/C=C/C(=O)OC HMDB0031028 [0,2,0,0,0,0|0,0,1]=3 74 B14R0.337 CCCCCCCCCCCC(=O)OC HMDB0031018 [0,2,0,0,0,0|0,0,0]=2 75 B14R0.337 CCCCCCCCCCOC(=O)CC HMDB0037311 [0,2,0,0,0,0|1,0,0]=3 76 B14R0.340 NCCCCNCCCC[C@H](N)C(O)=O HMDB0011150 [0,2,0,0,0,0|1,0,0]=3 77 B14R0.344 CCCCCCCCC(=O)NCC(O)=O HMDB0013279 [0,2,0,0,0,0|0,0,1]=3 78 B14R0.391 CCCCCCCCCC(=O)CC(O)=O HMDB0010727 [0,2,0,0,0,0|0,0,0]=2 79 B14R0.391 CCCCCCCCCC(=O)CC([O-])=O HMDB0039847 [0,2,0,0,0,0|0,0,1]=3 80 B14R0.391 CCCCCCCCCC(O)CC(O)=O HMDB0000387 [0,2,0,0,0,0|0,0,0]=2 81 B14R0.391 [C@@H](O)(CCCCCCCCC)CC(O)=O HMDB0010728 [0,2,0,0,0,0|0,0,0]=2 82 B14R0.394 CC(=O)OCCCCCCCCCC=C HMDB0031017 [0,2,0,0,0,0|1,0,1]=4 83 B14R0.394 CCCCCCCCCCCCC(C)=O HMDB0030924 [0,2,0,0,0,0|1,0,0]=3 84 B14R0.394 CCCCCCCCCCCCC(O)=O HMDB0000910 [0,2,0,0,0,0|0,0,0]=2 85 B14R0.394 OC(=O)CCCCCCCC/C=C/C=O HMDB0037326 [0,2,0,0,0,0|0,0,2]=4 86 B14R0.394 OCCCCCCCCCCCC(O)=O HMDB0002059 [0,2,0,0,0,0|0,0,0]=2 87 B14R0.427 OC(CCCCCCC(O)=O)CC(O)=O HMDB0000350 [0,2,0,0,0,0|1,0,1]=4 88 B14R0.393 CCCCCCCCCCC(=O)OCC HMDB0029552 [0,2,0,0,0,0|0,0,0]=2 89 B14R0.393 CCOC(=O)CCCCCCCCC=C HMDB0034286 [0,2,0,0,0,0|0,0,2]=4 90 B14R0.549 OC(CCCCCCCC(O)=O)C(O)=O HMDB0000424 [0,2,0,0,0,0|1,0,1]=4 91 B12R1.372 CCCCC/C=C1/CCCC1=O HMDB0031728 [1,0,0,1,0,0|0,0,2]=4 92 B12R1.252 CC(=O)OCCC1CCCCC1 HMDB0031362 [1,0,0,1,0,0|2,0,0]=4 93 B12R1.255 OC(=O)CCCC[C@@H]1CCSS1 HMDB0001451 [1,0,0,1,0,0|2,0,0]=4 94 B14R1.122 CCCCC/C=C/CC1CCC(=O)O1 HMDB0030867 [0,1,0,1,0,0|0,0,1]=3 95 B14R1.122 CCCCC/C=C\CC1CCC(=O)O1 HMDB0032331 [0,1,0,1,0,0|0,0,1]=3 96 B14R1.122 CCCCCCCCC1OCC(C)O1 HMDB0032440 [0,1,0,1,0,0|1,0,1]=4