0 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 HMDB0000725 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.35 O=C1CCC(C(=O)O)O1 HMDB0059743 [0,0,0,0,0,0|2,0,2]=4 2 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 HMDB0000267 [0,0,0,0,0,0|2,0,2]=4 3 B8R1.1 O=NN1CCC(O)C1 HMDB0061163 [1,0,0,0,0,0|3,0,0]=4 4 B8R1.7 O=C(O)[C@@H]1CCCN1 HMDB0000162 [1,0,0,0,0,0|0,0,0]=1 5 B8R1.7 O=C(O)[C@H]1CCCN1 HMDB0003411 [1,0,0,0,0,0|0,0,0]=1 6 B8R0.8 CCCCC(O)C(=O)O HMDB0001624 [0,0,1,0,0,0|3,0,0]=4 7 B8R0.8 CCCC[C@H](N)C(=O)O HMDB0001645 [0,0,1,0,0,0|3,0,0]=4 8 B8R0.8 NCCC[C@H](N)C(=O)O HMDB0000214 [0,0,1,0,0,0|3,0,0]=4 9 B8R0.9 C=CC(N)CCC(=O)O HMDB0015212 [0,0,1,0,0,0|2,0,1]=4 10 B8R0.9 NCC(=O)CCC(=O)O HMDB0001149 [0,0,1,0,0,0|0,0,2]=3 11 B8R0.9 NCC(=O)NCC(=O)O HMDB0011733 [0,0,1,0,0,0|1,0,2]=4 12 B8R0.23 CC(C)CC(=O)C(=O)O HMDB0000695 [0,0,1,0,0,0|2,0,1]=4 13 B8R0.23 CC(C)CC(O)C(=O)O HMDB0000665 [0,0,1,0,0,0|2,0,0]=3 14 B8R0.23 CC(C)C[C@H](N)C(=O)O HMDB0000687 [0,0,1,0,0,0|1,0,0]=2 15 B8R0.23 CC(C)C[C@H](O)C(=O)O HMDB0000746 [0,0,1,0,0,0|2,0,0]=3 16 B8R0.23 CC(CC(=O)O)C(=O)O HMDB0001844 [0,0,1,0,0,0|2,0,1]=4 17 B8R0.23 NC(=O)C[C@H](N)C(=O)O HMDB0000168 [0,0,1,0,0,0|1,0,2]=4 18 B8R0.23 N[C@@H](CC(=O)O)C(=O)O HMDB0000191 [0,0,1,0,0,0|1,0,1]=3 19 B8R0.23 N[C@H](CC(=O)O)C(=O)O HMDB0006483 [0,0,1,0,0,0|1,0,1]=3 20 B8R0.23 O=C(O)CC(O)C(=O)O HMDB0000744 [0,0,1,0,0,0|2,0,1]=4 21 B8R0.23 O=C(O)C[C@H](O)C(=O)O HMDB0000156 [0,0,1,0,0,0|2,0,1]=4 22 B8R0.28 CC(O)CCCC(=O)O HMDB0000525 [0,0,1,0,0,0|1,0,0]=2 23 B8R0.28 O=C(O)CCCC(=O)O HMDB0000661 [0,0,1,0,0,0|2,0,1]=4 24 B8R0.28 O=C(O)CNCC(=O)O HMDB0011753 [0,0,1,0,0,0|1,0,1]=3 25 B8R0.28 O=C(O)CSCC(=O)O HMDB0042032 [0,0,1,0,0,0|2,0,1]=4 26 B10R1.13 O=C(O)C1CCC(O)CC1 HMDB0001988 [0,0,0,0,0,1|1,0,0]=2 27 B7R0.4 CCCCCC(=O)O HMDB0000535 [1,0,1,0,0,0|1,0,0]=3 28 B7R0.4 CCCCCC(C)=O HMDB0003671 [1,0,1,0,0,0|2,0,0]=4 29 B7R0.4 NCCCCC(=O)O HMDB0003355 [1,0,1,0,0,0|0,0,0]=2 30 B7R0.4 NCCOCC(=O)O HMDB0060587 [1,0,1,0,0,0|1,0,0]=3 31 B7R0.5 CCCC(=O)C(=O)O HMDB0001865 [1,0,1,0,0,0|1,0,1]=4 32 B7R0.5 CCCC(O)C(=O)O HMDB0001863 [1,0,1,0,0,0|1,0,0]=3 33 B7R0.5 CCC[C@@H](N)C(=O)O HMDB0013716 [1,0,1,0,0,0|0,0,0]=2 34 B7R0.5 CSC[C@H](N)C(=O)O HMDB0002108 [1,0,1,0,0,0|1,0,0]=3 35 B7R0.5 NC(CCS)C(=O)O HMDB0000742 [1,0,1,0,0,0|0,1,0]=3 36 B7R0.5 NCCC(N)C(=O)O HMDB0002362 [1,0,1,0,0,0|1,0,0]=3 37 B7R0.5 NCC[C@H](N)C(=O)O HMDB0006284 [1,0,1,0,0,0|1,0,0]=3 38 B7R0.5 N[C@@H](CCO)C(=O)O HMDB0000719 [1,0,1,0,0,0|0,0,0]=2 39 B7R0.5 O=C(O)C(O)CCO HMDB0000360 [1,0,1,0,0,0|1,0,0]=3 40 B7R0.6 CC(=O)CCC(=O)O HMDB0000720 [1,0,1,0,0,0|0,0,2]=4 41 B7R0.6 CC(=O)CCC(C)C HMDB0031549 [1,0,1,0,0,0|2,0,0]=4 42 B7R0.6 CC(C)CCC(=O)O HMDB0000689 [1,0,1,0,0,0|1,0,0]=3 43 B7R0.6 O=C(O)CCC(=O)O HMDB0000254 [1,0,1,0,0,0|1,0,1]=4 44 B7R0.15 CCC(CO)C(=O)O HMDB0000396 [1,0,1,0,0,0|1,0,0]=3 45 B9R0.7 CC(CCC(=O)O)C(=O)O HMDB0000422 [0,1,1,0,0,0|1,0,1]=4 46 B9R0.47 CC(CSCCN)C(=O)O HMDB0002169 [0,1,1,0,0,0|2,0,0]=4 47 B9R0.23 O=C(O)CC(O)C(O)CO HMDB0059753 [0,1,1,0,0,0|1,0,0]=3 48 B9R0.24 COC(=O)CCC(=O)CN HMDB0015127 [0,1,1,0,0,0|0,0,2]=4 49 B9R0.15 C\C=C/C(CCC)C(=O)O HMDB0013903 [0,1,1,0,0,0|2,0,0]=4 50 B9R0.15 C\C=C\C(CCC)C(=O)O HMDB0013904 [0,1,1,0,0,0|2,0,0]=4 51 B9R1.41 CN1CCC[C@H]1C(=O)O HMDB0094696 [1,1,0,0,0,0|0,0,0]=2 52 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 HMDB0014447 [0,1,0,0,0,1|2,0,0]=4 53 B11R1.489 [C@@H]1(C(=O)[O-])C[C@@H](O)C[N+]1(C)C HMDB0029412 [0,2,0,0,0,0|0,0,2]=4 54 B9R1.6 O=C(O)C1CCCCN1 HMDB0000070 [0,0,1,1,0,0|1,0,0]=3 55 B7R0.16 CC(C)C(O)C(=O)O HMDB0000407 [0,0,1,0,1,0|2,0,0]=4 56 B7R0.16 CC(C)[C@H](N)C(=O)O HMDB0000883 [0,0,1,0,1,0|1,0,0]=3 57 B7R0.16 CC(O)C(C)C(=O)O HMDB0000354 [0,0,1,0,1,0|1,0,0]=3 58 B7R0.16 C[C@@H](O)[C@@H](O)C(=O)O HMDB0000498 [0,0,1,0,1,0|1,0,0]=3 59 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O HMDB0000167 [0,0,1,0,1,0|0,0,0]=2 60 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O HMDB0002453 [0,0,1,0,1,0|1,0,0]=3 61 B7R0.16 C[C@H](O)[C@H](N)C(=O)O HMDB0004041 [0,0,1,0,1,0|0,0,0]=2 62 B7R0.16 NC(C(=O)O)C(=O)O HMDB0001147 [0,0,1,0,1,0|1,0,1]=4 63 B11R1.20 O=C(O)CC1CCC(O)CC1 HMDB0000451 [0,0,0,0,0,2|1,0,0]=3 64 B11R1.20 O=C(O)C[C@H]1CC[C@H](O)CC1 HMDB0000909 [0,0,0,0,0,2|1,0,0]=3