0 B10R1.16 CCCCC1CCC(=O)O1 HMDB0035422 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.16 CCCCC1OCC(C)O1 HMDB0032551 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.7 CCCC1CCC(=O)O1 HMDB0031681 [1,0,0,0,0,0|0,0,0]=1 3 B9R1.7 CCOC1CCC(=O)O1 HMDB0031214 [1,0,0,0,0,0|1,0,0]=2 4 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [1,0,0,0,0,0|0,0,3]=4 5 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [1,0,0,0,0,0|1,0,2]=4 6 B9R1.12 CCCCC1NCCS1 HMDB0040116 [1,0,0,0,0,0|1,1,1]=4 7 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,1,0,0,0,0|0,0,0]=1 8 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,1,0,0,0,0|0,0,2]=3 9 B11R1.27 CCCCCC1OCC(C)O1 HMDB0037288 [0,1,0,0,0,0|2,0,1]=4 10 B11R1.230 CCCCC1OC(=O)CC1C HMDB0035307 [0,1,0,0,0,0|0,0,0]=1 11 B9R0.2 CC(=O)CCCCCC=C HMDB0035926 [0,0,1,0,0,0|1,0,2]=4 12 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [0,0,1,0,0,0|0,0,2]=3 13 B9R0.2 CCC/C=C/CCC(C)=O HMDB0034761 [0,0,1,0,0,0|1,0,2]=4 14 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [0,0,1,0,0,0|0,0,2]=3 15 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [0,0,1,0,0,0|0,0,2]=3 16 B9R0.2 CCCCC/C=C\C(C)=O HMDB0034764 [0,0,1,0,0,0|1,0,2]=4 17 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [0,0,1,0,0,0|0,0,2]=3 18 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [0,0,1,0,0,0|1,0,0]=2 19 B9R0.2 CCCCCCCC(C)O HMDB0033916 [0,0,1,0,0,0|1,0,1]=3 20 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [0,0,1,0,0,0|0,0,0]=1 21 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [0,0,1,0,0,0|2,0,0]=3 22 B9R0.18 CCCC[C@H](S)CCOC HMDB0032380 [0,0,1,0,0,0|2,1,0]=4 23 B9R0.40 CCCCC(CC=O)SC HMDB0032426 [0,0,1,0,0,0|2,0,0]=3 24 B9R0.46 CCC(=O)CCCCC=C HMDB0034758 [0,0,1,0,0,0|1,0,2]=4 25 B9R0.46 CCCC/C=C/C(=O)OC HMDB0039872 [0,0,1,0,0,0|2,0,1]=4 26 B9R0.46 CCCCCCC(=O)CC HMDB0031267 [0,0,1,0,0,0|1,0,0]=2 27 B9R0.46 CCCCCCC(=O)OC HMDB0031478 [0,0,1,0,0,0|2,0,0]=3 28 B9R0.46 CCCCCCC(O)CC HMDB0031732 [0,0,1,0,0,0|1,0,2]=4 29 B9R0.46 CCCCCOC(=O)CC HMDB0031638 [0,0,1,0,0,0|0,0,0]=1 30 B9R0.46 CCCCCOC(C)OC HMDB0038679 [0,0,1,0,0,0|2,0,1]=4 31 B11R2.1 O=C1CCC2=C1NCCC2 HMDB0039657 [0,0,0,1,0,0|2,0,1]=4 32 B11R1.1 CCCCC1COC(=O)CO1 HMDB0037147 [0,0,0,0,0,1|1,0,0]=2 33 B11R1.24 CCCCC1CCCC(=O)O1 HMDB0031514 [0,0,0,0,0,1|0,0,0]=1 34 B8R0.4 C/C=C\CCCCC=O HMDB0039769 [1,0,1,0,0,0|0,0,2]=4 35 B8R0.4 CC/C=C/CCCC=O HMDB0039770 [1,0,1,0,0,0|0,0,2]=4 36 B8R0.4 CC/C=C\CCCCO HMDB0031298 [1,0,1,0,0,0|2,0,0]=4 37 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [1,0,1,0,0,0|0,0,2]=4 38 B8R0.4 CCCCC/C=C\CO HMDB0031296 [1,0,1,0,0,0|2,0,0]=4 39 B8R0.4 CCCCCCCC=C HMDB0031270 [1,0,1,0,0,0|1,0,0]=3 40 B8R0.4 CCCCCCCCC HMDB0029595 [1,0,1,0,0,0|1,0,1]=4 41 B8R0.4 CCCCCCCCO HMDB0001183 [1,0,1,0,0,0|0,0,1]=3 42 B8R0.4 CCCCCCOC=O HMDB0032874 [1,0,1,0,0,0|1,0,0]=3 43 B8R0.7 CC(=O)OCCCC=C HMDB0032460 [1,0,1,0,0,0|0,0,2]=4 44 B8R0.7 CC/C=C\CCC(O)=O HMDB0033793 [1,0,1,0,0,0|0,0,2]=4 45 B8R0.7 CCCC/C=C/C(C)=O HMDB0033547 [1,0,1,0,0,0|1,0,1]=4 46 B8R0.7 CCCC/C=C/C(O)=O HMDB0031484 [1,0,1,0,0,0|0,0,2]=4 47 B8R0.7 CCCCCCC(C)=O HMDB0031294 [1,0,1,0,0,0|1,0,0]=3 48 B8R0.7 CCCCCCC(C)O HMDB0034261 [1,0,1,0,0,0|1,0,1]=4 49 B8R0.7 CCCCCCC(O)=O HMDB0000666 [1,0,1,0,0,0|0,0,0]=2 50 B8R0.7 CCCCCOC(C)=O HMDB0039095 [1,0,1,0,0,0|0,0,0]=2 51 B8R0.7 CSCCCOC(C)=O HMDB0031717 [1,0,1,0,0,0|1,0,0]=3 52 B8R0.7 OC(=O)CCCCC=O HMDB0012882 [1,0,1,0,0,0|1,0,1]=4 53 B8R0.1 CCCCC(O)/C=C/C HMDB0031300 [1,0,1,0,0,0|1,0,1]=4 54 B8R0.5 CCCC(C)OC(C)=O HMDB0031600 [1,0,1,0,0,0|0,0,0]=2 55 B8R0.5 CCOC(C)OC(C)=O HMDB0032158 [1,0,1,0,0,0|1,0,0]=3 56 B8R0.11 CCCC/C(=C\C)C=O HMDB0037152 [1,0,1,0,0,0|0,0,2]=4 57 B8R0.11 CCCCC(CC)CO HMDB0031231 [1,0,1,0,0,0|0,0,2]=4 58 B8R0.11 CCCCC(CC)CS HMDB0041477 [1,0,1,0,0,0|0,1,1]=4 59 B8R0.22 CCCC(CC=O)SC HMDB0040186 [1,0,1,0,0,0|2,0,0]=4 60 B8R0.6 CCC/C=C/C(=O)CC HMDB0032451 [1,0,1,0,0,0|0,0,2]=4 61 B8R0.6 CCCCCC(=O)C=C HMDB0031309 [1,0,1,0,0,0|0,0,2]=4 62 B8R0.6 CCCCCC(=O)CC HMDB0031295 [1,0,1,0,0,0|0,0,0]=2 63 B8R0.6 CCCCCC(=O)OC HMDB0035238 [1,0,1,0,0,0|1,0,0]=3 64 B8R0.6 CCCCCC(=O)SC HMDB0039465 [1,0,1,0,0,0|1,0,0]=3 65 B8R0.6 CCCCCC(O)CC HMDB0030070 [1,0,1,0,0,0|0,0,2]=4 66 B8R0.6 CCCCOC(=O)CC HMDB0030052 [1,0,1,0,0,0|0,0,0]=2 67 B8R0.6 COC(=O)CCCSC HMDB0037619 [1,0,1,0,0,0|2,0,0]=4 68 B8R1.1 COC1CCC(=O)N1 HMDB0034208 [2,0,0,0,0,0|2,0,0]=4 69 B10R0.3 CCCC(S)CCOC(C)=O HMDB0038920 [0,1,1,0,0,0|2,0,0]=4 70 B10R0.4 CCCCCC/C=C\C(C)=O HMDB0031410 [0,1,1,0,0,0|1,0,1]=4 71 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [0,1,1,0,0,0|0,0,1]=3 72 B10R0.4 CCCCCCCCC(C)=O HMDB0031409 [0,1,1,0,0,0|1,0,0]=3 73 B10R0.4 CCCCCCCCC(O)=O HMDB0000847 [0,1,1,0,0,0|0,0,0]=2 74 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [0,1,1,0,0,0|1,0,0]=3 75 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [0,1,1,0,0,0|1,0,1]=4 76 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [0,1,1,0,0,0|0,0,2]=4 77 B10R0.74 CCC/C=C/CCC(=O)OC HMDB0039794 [0,1,1,0,0,0|0,0,2]=4 78 B10R0.74 CCCCC/C=C/C(=O)OC HMDB0032413 [0,1,1,0,0,0|0,0,2]=4 79 B10R0.74 CCCCC/C=C\C(=O)OC HMDB0037496 [0,1,1,0,0,0|0,0,2]=4 80 B10R0.74 CCCCCC#CC(=O)OC HMDB0031302 [0,1,1,0,0,0|0,0,2]=4 81 B10R0.74 CCCCCCCC(=O)CC HMDB0032212 [0,1,1,0,0,0|1,0,0]=3 82 B10R0.74 CCCCCCCC(=O)OC HMDB0031291 [0,1,1,0,0,0|0,0,0]=2 83 B10R0.74 CCCCCCCC(=O)OO HMDB0032827 [0,1,1,0,0,0|0,0,0]=2 84 B10R0.74 CCCCCCCC(O)C=C HMDB0039854 [0,1,1,0,0,0|1,0,1]=4 85 B10R0.74 CCCCCCCC(O)CC HMDB0031408 [0,1,1,0,0,0|1,0,1]=4 86 B10R0.74 CCCCCCOC(=O)CC HMDB0034606 [0,1,1,0,0,0|2,0,0]=4 87 B10R0.78 CCCCC(C)CCC(O)=O HMDB0031557 [0,1,1,0,0,0|0,0,0]=2 88 B10R0.97 CC(=O)NCCCCC(O)=O HMDB0012175 [0,1,1,0,0,0|1,0,1]=4 89 B10R0.97 CC(C)CCCCOC(C)=O HMDB0032406 [0,1,1,0,0,0|2,0,0]=4 90 B10R0.87 CCCCC(CC)OC(C)=O HMDB0032309 [0,1,1,0,0,0|0,0,0]=2 91 B10R0.96 CC(COC(C)=O)OC(C)=O HMDB0041605 [0,1,1,0,0,0|1,0,1]=4 92 B10R0.16 CCCCC(CC)CCC=O HMDB0032274 [0,1,1,0,0,0|1,0,0]=3 93 B10R0.91 CCCCCC(=O)CCC=O HMDB0034716 [0,1,1,0,0,0|0,0,2]=4 94 B10R0.91 CCCCCC(O)/C=C/C=O HMDB0004362 [0,1,1,0,0,0|0,0,2]=4 95 B10R0.24 CCCCCC(CC)OC=O HMDB0032454 [0,1,1,0,0,0|0,0,0]=2 96 B10R0.90 CCCCC(OCC)OCC HMDB0038393 [0,1,1,0,0,0|1,0,1]=4 97 B10R0.1 CCCC(=O)OCCCSC HMDB0032378 [0,1,1,0,0,0|1,0,0]=3 98 B10R0.1 CCCCCCC(=O)CCO HMDB0037143 [0,1,1,0,0,0|1,0,0]=3 99 B10R0.1 CCCCCCC(=O)OCC HMDB0000798 [0,1,1,0,0,0|1,0,0]=3 100 B10R0.1 CCCCCOC(=O)CCC HMDB0034162 [0,1,1,0,0,0|0,0,0]=2 101 B10R0.1 CCCCCOC(C)OCC HMDB0037634 [0,1,1,0,0,0|1,0,1]=4 102 B10R1.94 CCCC1CCC(=O)C1=O HMDB0039651 [1,1,0,0,0,0|1,0,0]=3 103 B12R1.1 CCCCCC1COC(=O)CO1 HMDB0037146 [0,1,0,0,0,1|1,0,0]=3 104 B12R1.28 CC/C=C/CC1CCCC(=O)O1 HMDB0033700 [0,1,0,0,0,1|0,0,1]=3 105 B12R1.28 CCCCCC1CC=CC(=O)O1 HMDB0034452 [0,1,0,0,0,1|0,0,1]=3 106 B12R1.28 CCCCCC1CCCC(=O)O1 HMDB0037116 [0,1,0,0,0,1|0,0,0]=2 107 B12R1.28 CCCCCC1CCOC(C)O1 HMDB0032155 [0,1,0,0,0,1|1,0,1]=4 108 B12R1.7 CC/C=C\CCC1CCC(=O)O1 HMDB0040639 [0,2,0,0,0,0|0,0,0]=2 109 B12R1.7 CCCCCCC1CCC(=O)O1 HMDB0037217 [0,2,0,0,0,0|0,0,0]=2 110 B10R1.10 CCCC1CCCC(=O)O1 HMDB0038310 [0,0,1,1,0,0|0,0,0]=2 111 B10R1.18 CC(=O)CC1CCCCN1 HMDB0030325 [0,0,1,1,0,0|2,0,0]=4 112 B10R1.18 CC(=O)C[C@H]1CCCCN1 HMDB0030324 [0,0,1,1,0,0|2,0,0]=4 113 B10R1.18 CC(=O)OC1CCCCC1 HMDB0031352 [0,0,1,1,0,0|2,0,0]=4 114 B10R1.18 OC(=O)CC1CCCCC1 HMDB0031403 [0,0,1,1,0,0|0,0,0]=2 115 B10R1.15 CCC(=O)C1CCCCN1 HMDB0033364 [0,0,1,1,0,0|2,0,0]=4 116 B10R1.15 COC(=O)C1CCCCC1 HMDB0031343 [0,0,1,1,0,0|2,0,0]=4 117 B12R2.24 O=C1CCC2CCCCC2O1 HMDB0037276 [0,0,0,1,0,1|0,0,0]=2 118 B12R2.586 O=C1CCC2=C1NCCCC2 HMDB0039663 [0,1,0,1,0,0|1,0,1]=4 119 B8R0.8 CCC/C=C(\C)C(C)=O HMDB0031590 [0,0,1,0,1,0|0,0,2]=4 120 B8R0.8 CCCCC(=O)C(C)=O HMDB0031476 [0,0,1,0,1,0|1,0,1]=4 121 B8R0.8 CCCCC(C)C(O)=O HMDB0031594 [0,0,1,0,1,0|1,0,0]=3 122 B12R1.321 CCCCC1CCCCC(=O)O1 HMDB0033203 [0,0,0,0,0,2|0,0,0]=2