0 B9R0.47 C/C=C\SCC(N)C(O)=O HMDB0029440 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.47 CC(CSCCN)C(O)=O HMDB0002169 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.47 CCCCCC(=O)C(C)=O HMDB0031293 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.47 CCCCCC(C)C(O)=O HMDB0031587 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.47 CCCCCC(O)C(C)=O HMDB0032335 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.47 CSCCCC(N)C(O)=O HMDB0030406 [0,0,0,0,0,0|2,0,0]=2 6 B9R0.47 NC(CCCC=O)C(O)=O HMDB0001263 [0,0,0,0,0,0|2,0,1]=3 7 B9R0.47 NCCCCC(=O)C(O)=O HMDB0012151 [0,0,0,0,0,0|2,0,1]=3 8 B9R0.47 NCCCC[C@H](N)C(O)=O HMDB0003405 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.6 CCCCCC(=O)C=C HMDB0031309 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.6 CCCCCC(O)C=C HMDB0031299 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.6 CCCCCC(O)CC HMDB0030070 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.7 CC(=O)NCCCCN HMDB0002064 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.7 CC/C=C\CCC(O)=O HMDB0033793 [1,0,0,0,0,0|0,0,2]=3 14 B8R0.7 CCCC/C=C/C(O)=O HMDB0031484 [1,0,0,0,0,0|0,0,2]=3 15 B8R0.7 CCCCCCC(C)=O HMDB0031294 [1,0,0,0,0,0|1,0,0]=2 16 B8R0.7 CCCCCCC(C)C HMDB0031556 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.7 CCCCCCC(C)O HMDB0034261 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.7 CCCCCCC(O)=O HMDB0000666 [1,0,0,0,0,0|0,0,0]=1 19 B8R0.7 CCCCCC[N+](O)=O HMDB0013812 [1,0,0,0,0,0|1,0,0]=2 20 B8R0.7 CCCCOCC(O)=O HMDB0041844 [1,0,0,0,0,0|1,0,0]=2 21 B8R0.7 CSCCCOC(C)=O HMDB0031717 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.7 OC(=O)CCCCC=O HMDB0012882 [1,0,0,0,0,0|1,0,1]=3 23 B8R0.7 OCCCCCC(O)=O HMDB0012843 [1,0,0,0,0,0|1,0,0]=2 24 B8R0.8 CCC/C=C(\C)C(C)=O HMDB0031590 [1,0,0,0,0,0|1,0,2]=4 25 B8R0.8 CCCCC(=O)C(C)=O HMDB0031476 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.8 CCCCC(=O)C(O)=O HMDB0001864 [1,0,0,0,0,0|1,0,1]=3 27 B8R0.8 CCCCC(C)C(O)=O HMDB0031594 [1,0,0,0,0,0|0,0,0]=1 28 B8R0.8 CCCCC(O)C(O)=O HMDB0001624 [1,0,0,0,0,0|1,0,0]=2 29 B8R0.8 CCCC[C@H](N)C(O)=O HMDB0001645 [1,0,0,0,0,0|1,0,0]=2 30 B8R0.8 CSCCC(=O)C(O)=O HMDB0001553 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.8 CSCCC(O)C(O)=O HMDB0037115 [1,0,0,0,0,0|2,0,0]=3 32 B8R0.8 C[Se]CCC(N)C(O)=O HMDB0003966 [1,0,0,0,0,0|2,0,0]=3 33 B8R0.8 NC(CCCO)C(O)=O HMDB0031658 [1,0,0,0,0,0|2,0,0]=3 34 B8R0.8 NCCCC(=O)C(O)=O HMDB0006272 [1,0,0,0,0,0|2,0,1]=4 35 B8R0.8 NCCCC(N)C(O)=O HMDB0032455 [1,0,0,0,0,0|2,0,0]=3 36 B8R0.8 NCCC[C@@H](N)C(O)=O HMDB0003374 [1,0,0,0,0,0|2,0,0]=3 37 B8R0.8 NCCC[C@H](N)C(O)=O HMDB0000214 [1,0,0,0,0,0|2,0,0]=3 38 B8R0.8 NOCC[C@H](N)C(O)=O HMDB0012251 [1,0,0,0,0,0|3,0,0]=4 39 B8R0.8 N[C@@H](CCC=O)C(O)=O HMDB0002104 [1,0,0,0,0,0|2,0,1]=4 40 B10R0.26 CCCC(=O)OC(C)C(C)=O HMDB0036230 [0,1,0,0,0,0|2,0,1]=4 41 B10R0.26 CCCS(=O)CC(N)C(O)=O HMDB0029442 [0,1,0,0,0,0|2,0,0]=3 42 B10R0.75 CCCCCCC(=O)C(O)=O HMDB0013211 [0,1,0,0,0,0|1,0,1]=3 43 B10R0.75 CCCCCCC(N)C(O)=O HMDB0000991 [0,1,0,0,0,0|1,0,0]=2 44 B10R0.75 CCCCCCC(O)C(O)=O HMDB0000711 [0,1,0,0,0,0|1,0,0]=2 45 B10R0.75 CCCCCC[C@@H](O)C(O)=O HMDB0002264 [0,1,0,0,0,0|1,0,0]=2 46 B10R0.75 CNCCCC[C@H](N)C(O)=O HMDB0002038 [0,1,0,0,0,0|1,0,0]=2 47 B10R0.82 NC[C@H](O)CC[C@H](N)C(O)=O HMDB0000450 [0,1,0,0,0,0|2,0,0]=3 48 B10R0.86 CCCCCC(CC)C(O)=O HMDB0030331 [0,1,0,0,0,0|0,0,0]=1 49 B10R0.86 CCCCCC(CO)C(C)=O HMDB0037164 [0,1,0,0,0,0|1,0,0]=2 50 B10R0.98 CC(=O)NCC[C@H](N)C(O)=O HMDB0031411 [0,1,0,0,0,0|2,0,1]=4 51 B10R0.98 CC(=O)OCCC(N)C(O)=O HMDB0029423 [0,1,0,0,0,0|2,0,1]=4 52 B10R0.98 NC(CCCC(O)=O)C(O)=O HMDB0000510 [0,1,0,0,0,0|2,0,1]=4 53 B10R0.98 OC(CCCC(O)=O)C(O)=O HMDB0000321 [0,1,0,0,0,0|2,0,1]=4 54 B10R0.98 O[C@H](CCCC(O)=O)C(O)=O HMDB0000368 [0,1,0,0,0,0|2,0,1]=4 55 B10R1.113 CN1CCC=C(C1)C(O)=O HMDB0030352 [0,0,0,1,0,0|1,0,2]=4 56 B10R1.190 NC(CC1CC1=C)C(O)=O HMDB0029427 [0,0,0,1,0,0|1,0,2]=4 57 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [0,0,0,0,0,1|2,0,1]=4 58 B10R0.6 CCCCCC(=O)CC(O)=O HMDB0010721 [0,0,0,0,0,1|1,0,1]=3 59 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [0,0,0,0,0,1|1,0,2]=4 60 B10R0.6 CCCCCC(O)CC(O)=O HMDB0001954 [0,0,0,0,0,1|1,0,0]=2 61 B10R0.6 [C@@H](O)(CCCCC)CC(O)=O HMDB0010722 [0,0,0,0,0,1|1,0,0]=2 62 B7R0.1 CC/C=C\CCC=O HMDB0031483 [2,0,0,0,0,0|0,0,2]=4 63 B7R0.1 CCCCCCC=C HMDB0032449 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.1 CCCCCCC=O HMDB0031475 [2,0,0,0,0,0|0,0,0]=2 65 B7R0.1 CCCCCCCC HMDB0001485 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.1 CCCCCCCO HMDB0031479 [2,0,0,0,0,0|0,0,1]=3 67 B7R0.1 CCCCCCCS HMDB0032304 [2,0,0,0,0,0|0,1,1]=4 68 B7R0.1 CCCCCCOC HMDB0032407 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.1 CCCCOCCO HMDB0031327 [2,0,0,0,0,0|1,0,1]=4 70 B7R0.3 CCCCC(C)CC HMDB0031583 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.4 CC(O)CCCCO HMDB0031490 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [2,0,0,0,0,0|0,0,2]=4 73 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [2,0,0,0,0,0|0,0,2]=4 74 B7R0.4 CCCCCC(C)=O HMDB0003671 [2,0,0,0,0,0|0,0,1]=3 75 B7R0.4 CCCCCC(C)O HMDB0033908 [2,0,0,0,0,0|0,0,0]=2 76 B7R0.4 CCCCCC(C)S HMDB0032303 [2,0,0,0,0,0|0,1,0]=3 77 B7R0.4 CCCCCC(O)=O HMDB0000535 [2,0,0,0,0,0|0,0,0]=2 78 B7R0.4 CCCCNC(C)=O HMDB0031651 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.4 CCCCOC(C)=O HMDB0031325 [2,0,0,0,0,0|1,0,1]=4 80 B7R0.4 CCCNCC(C)C HMDB0031244 [2,0,0,0,0,0|1,0,1]=4 81 B7R0.4 NCCCCC(N)=O HMDB0012176 [2,0,0,0,0,0|2,0,0]=4 82 B7R0.4 NCCCCC(O)=O HMDB0003355 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.4 OC(=O)CCCC=O HMDB0012233 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [2,0,0,0,0,0|0,0,2]=4 85 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [2,0,0,0,0,0|0,0,2]=4 86 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [2,0,0,0,0,0|0,0,2]=4 87 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [2,0,0,0,0,0|0,0,0]=2 89 B7R0.5 CCCC(O)C(O)=O HMDB0001863 [2,0,0,0,0,0|1,0,0]=3 90 B7R0.5 CCC[C@@H](N)C(O)=O HMDB0013716 [2,0,0,0,0,0|1,0,0]=3 91 B7R0.5 C[Se]CC(N)C(O)=O HMDB0031466 [2,0,0,0,0,0|2,0,0]=4 92 B7R0.5 C[Se]C[C@H](N)C(O)=O HMDB0004113 [2,0,0,0,0,0|2,0,0]=4 93 B7R0.5 NC(CCS)C(O)=O HMDB0000742 [2,0,0,0,0,0|2,0,0]=4 94 B7R0.5 NC(CC[SeH])C(O)=O HMDB0004119 [2,0,0,0,0,0|2,0,0]=4 95 B7R0.5 NCC[C@H](N)C(O)=O HMDB0006284 [2,0,0,0,0,0|2,0,0]=4 96 B7R0.5 N[C@@H](CCO)C(O)=O HMDB0000719 [2,0,0,0,0,0|2,0,0]=4 97 B7R0.5 OCCC(O)C(O)=O HMDB0000360 [2,0,0,0,0,0|2,0,0]=4 98 B9R0.1 CC(CCC=C(C)C)C=O HMDB0031834 [1,1,0,0,0,0|0,0,2]=4 99 B9R0.1 CC(CO)CCCC(C)=C HMDB0037304 [1,1,0,0,0,0|0,0,2]=4 100 B9R0.5 CCCCCC(O)CCO HMDB0029359 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.46 CCCCCCC(C)C=O HMDB0031684 [1,1,0,0,0,0|0,0,0]=2 102 B9R0.46 CCCCCCC(O)C=C HMDB0034152 [1,1,0,0,0,0|2,0,0]=4 103 B9R0.2 CC(=O)NCCCCCN HMDB0002284 [1,1,0,0,0,0|2,0,0]=4 104 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [1,1,0,0,0,0|0,0,1]=3 105 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [1,1,0,0,0,0|0,0,1]=3 106 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [1,1,0,0,0,0|0,0,1]=3 107 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [1,1,0,0,0,0|0,0,1]=3 108 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [1,1,0,0,0,0|1,0,0]=3 109 B9R0.2 CCCCCCCC(C)O HMDB0033916 [1,1,0,0,0,0|1,0,1]=4 110 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [1,1,0,0,0,0|0,0,0]=2 111 B9R0.2 CCCCCCC[N+](O)=O HMDB0013811 [1,1,0,0,0,0|1,0,0]=3 112 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [1,1,0,0,0,0|1,0,0]=3 113 B9R0.4 NCCC[C@H](N)CC(O)=O HMDB0012114 [1,1,0,0,0,0|1,0,0]=3 114 B9R0.48 CCCC(=O)NCC(O)=O HMDB0000808 [1,1,0,0,0,0|1,0,1]=4 115 B9R0.55 CC(=O)NCCCC(O)=O HMDB0003681 [1,1,0,0,0,0|1,0,1]=4 116 B9R0.55 CC(C)CCCCC(O)=O HMDB0031588 [1,1,0,0,0,0|0,0,0]=2 117 B9R0.6 CCCC(=C)C(N)C(O)=O HMDB0030410 [1,1,0,0,0,0|1,0,1]=4 118 B9R0.7 CC(CCC(O)=O)C(O)=O HMDB0000422 [1,1,0,0,0,0|1,0,1]=4 119 B9R0.7 CS(=O)CCC(N)C(O)=O HMDB0002005 [1,1,0,0,0,0|2,0,0]=4 120 B9R0.13 CCCCC(CC)C(O)=O HMDB0031230 [1,1,0,0,0,0|0,0,0]=2 121 B9R0.13 CCCCC(CO)C(C)=O HMDB0036165 [1,1,0,0,0,0|1,0,0]=3 122 B11R0.2 CCCCCCC(O)CC(O)=O HMDB0031513 [0,1,0,0,0,1|1,0,0]=3 123 B11R0.6 CC(C)CCCC(C)OC(C)=O HMDB0032070 [0,1,0,0,0,1|1,0,0]=3 124 B11R0.6 CC(CCC=C(C)C)CC(O)=O HMDB0035837 [0,1,0,0,0,1|0,0,2]=4 125 B11R0.77 CCCCCC(OC(C)=O)C=C HMDB0032452 [0,1,0,0,0,1|1,0,1]=4 126 B11R0.33 CC(C)CC(=O)N[C@@H](C)C(O)=O HMDB0000747 [0,2,0,0,0,0|1,0,1]=4 127 B11R0.117 OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O HMDB0000346 [0,2,0,0,0,0|2,0,0]=4 128 B11R0.29 CN(C)CCCCC(N)C(O)=O HMDB0013287 [0,2,0,0,0,0|1,0,0]=3 129 B11R0.273 CCC(CCCC(O)=O)C(O)=O HMDB0002023 [0,2,0,0,0,0|1,0,1]=4 130 B9R1.132 CCC1CCC(=O)C1=O HMDB0031222 [1,0,0,1,0,0|1,0,1]=4 131 B9R1.6 OC(=O)C1=NCCCC1 HMDB0001084 [1,0,0,1,0,0|1,0,1]=4 132 B9R1.6 OC(=O)C1CCCC=N1 HMDB0012130 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.6 OC(=O)C1CCCCC1 HMDB0031342 [1,0,0,1,0,0|0,0,0]=2 134 B9R1.6 OC(=O)C1CCCCN1 HMDB0000070 [1,0,0,1,0,0|1,0,0]=3 135 B9R1.6 OC(=O)[C@@H]1CCCCN1 HMDB0000716 [1,0,0,1,0,0|1,0,0]=3 136 B9R1.6 OC(=O)[C@H]1CCCCN1 HMDB0005960 [1,0,0,1,0,0|1,0,0]=3 137 B9R1.13 OC(=O)CC1CCCN1 HMDB0029444 [1,0,0,1,0,0|1,0,0]=3 138 B9R1.41 NC1CCNC1C(O)=O HMDB0029396 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.41 NN1CCCC1C(O)=O HMDB0030405 [1,0,0,1,0,0|2,0,0]=4 140 B9R1.41 O[C@H]1CCN[C@H]1C(O)=O HMDB0002113 [1,0,0,1,0,0|2,0,0]=4 141 B9R1.35 CC1CNC(C1)C(O)=O HMDB0029435 [1,0,0,1,0,0|1,0,0]=3 142 B9R1.35 OC1CN[C@@H](C1)C(O)=O HMDB0006055 [1,0,0,1,0,0|2,0,0]=4 143 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O HMDB0000725 [1,0,0,1,0,0|2,0,0]=4 144 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,0,0,1,0,1|1,0,0]=3 145 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,0,0,1,0,1|1,0,1]=4 146 B11R1.34 CCCC1CC(C)=CC(=O)C1 HMDB0031854 [0,0,0,1,0,1|1,0,1]=4 147 B11R1.74 CC1CS(=O)CC(N1)C(O)=O HMDB0029417 [0,1,0,1,0,0|2,0,0]=4 148 B11R1.21 CC(C)C1CCC(C)C(O)C1 HMDB0037223 [0,1,0,1,0,0|1,0,1]=4 149 B11R1.21 CC(C)[C@H]1CC[C@H](C)C(=O)C1 HMDB0034969 [0,1,0,1,0,0|1,0,0]=3 150 B11R1.21 CC1CCC(CC1=O)C(C)=C HMDB0036079 [0,1,0,1,0,0|1,0,1]=4 151 B11R1.21 C[C@H]1CC[C@@H](CC1=O)C(C)=C HMDB0036080 [0,1,0,1,0,0|1,0,1]=4 152 B11R1.730 CC(=C)C1CCCC(C)(O)C1 HMDB0037047 [0,1,0,1,0,0|2,0,0]=4 153 B11R2.204 CC1C2CCC(C2)C1(C)O HMDB0037001 [0,0,0,2,0,0|1,0,1]=4 154 B11R0.46 CCCCCC(=O)NCC(O)=O HMDB0000701 [0,0,0,0,0,2|1,0,1]=4 155 B11R0.46 CCCCCC(C)CCC(O)=O HMDB0034849 [0,0,0,0,0,2|0,0,0]=2