0 B9R1.35 CC1CNC(C1)C(O)=O HMDB0029435 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.35 OC(=O)C1CC(=C)CN1 HMDB0029434 [0,0,0,0,0,0|1,0,1]=2 2 B9R1.35 OC(=O)C1CCC(=O)N1 HMDB0000805 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 HMDB0000267 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.35 OC(=O)[C@@H]1CSS(=O)C1 HMDB0029612 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.35 OC1CC(N=C1)C(O)=O HMDB0001369 [0,0,0,0,0,0|0,0,2]=2 6 B9R1.35 OC1CN=C(C1)C(O)=O HMDB0002234 [0,0,0,0,0,0|0,0,2]=2 7 B9R1.35 OC1CN[C@@H](C1)C(O)=O HMDB0006055 [0,0,0,0,0,0|0,0,0]=0 8 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O HMDB0000725 [0,0,0,0,0,0|0,0,0]=0 9 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [1,0,0,0,0,0|1,0,2]=4 10 B8R1.7 OC(=O)C1CCC=N1 HMDB0001301 [1,0,0,0,0,0|0,0,2]=3 11 B8R1.7 OC(=O)C1CSSC1 HMDB0029611 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.7 OC(=O)[C@@H]1CCCN1 HMDB0000162 [1,0,0,0,0,0|0,0,0]=1 13 B8R1.7 OC(=O)[C@H]1CCCN1 HMDB0003411 [1,0,0,0,0,0|0,0,0]=1 14 B8R1.7 [O-]C(=O)C1=[NH+]CCC1 HMDB0006875 [1,0,0,0,0,0|0,0,3]=4 15 B8R0.8 CCCCC(C)C(O)=O HMDB0031594 [0,0,1,0,0,0|2,0,0]=3 16 B8R0.8 CCCCC(O)C(O)=O HMDB0001624 [0,0,1,0,0,0|3,0,0]=4 17 B8R0.8 CCCC[C@H](N)C(O)=O HMDB0001645 [0,0,1,0,0,0|3,0,0]=4 18 B8R0.8 NC(CCCO)C(O)=O HMDB0031658 [0,0,1,0,0,0|2,0,0]=3 19 B8R0.8 NCCCC(N)C(O)=O HMDB0032455 [0,0,1,0,0,0|3,0,0]=4 20 B8R0.8 NCCC[C@@H](N)C(O)=O HMDB0003374 [0,0,1,0,0,0|3,0,0]=4 21 B8R0.8 NCCC[C@H](N)C(O)=O HMDB0000214 [0,0,1,0,0,0|3,0,0]=4 22 B8R0.9 CC(=O)OC[C@@H](O)CO HMDB0012485 [0,0,1,0,0,0|3,0,0]=4 23 B8R0.9 NCC(=O)CCC(O)=O HMDB0001149 [0,0,1,0,0,0|0,0,2]=3 24 B8R0.9 NCC(=O)NCC(O)=O HMDB0011733 [0,0,1,0,0,0|1,0,2]=4 25 B8R0.23 CC(C)CC(=O)C(O)=O HMDB0000695 [0,0,1,0,0,0|2,0,1]=4 26 B8R0.23 CC(C)CC(O)C(O)=O HMDB0000665 [0,0,1,0,0,0|2,0,0]=3 27 B8R0.23 CC(C)C[C@@H](N)C(O)=O HMDB0013773 [0,0,1,0,0,0|1,0,0]=2 28 B8R0.23 CC(C)C[C@@H](O)C(O)=O HMDB0000624 [0,0,1,0,0,0|2,0,0]=3 29 B8R0.23 CC(C)C[C@H](O)C(O)=O HMDB0000746 [0,0,1,0,0,0|2,0,0]=3 30 B8R0.23 CC(CC(O)=O)C(O)=O HMDB0001844 [0,0,1,0,0,0|2,0,1]=4 31 B8R0.23 CS(=O)CC(N)C(O)=O HMDB0029432 [0,0,1,0,0,0|1,0,1]=3 32 B8R0.23 N[C@@H](CC(N)=O)C(O)=O HMDB0000168 [0,0,1,0,0,0|1,0,2]=4 33 B8R0.23 N[C@@H](CC(O)=O)C(O)=O HMDB0000191 [0,0,1,0,0,0|1,0,1]=3 34 B8R0.23 N[C@@H](CS(=O)=O)C(O)=O HMDB0000996 [0,0,1,0,0,0|2,0,1]=4 35 B8R0.23 N[C@H](CC(N)=O)C(O)=O HMDB0033780 [0,0,1,0,0,0|1,0,2]=4 36 B8R0.23 N[C@H](CC(O)=O)C(O)=O HMDB0006483 [0,0,1,0,0,0|1,0,1]=3 37 B8R0.23 OC(CC(O)=O)C(O)=O HMDB0000744 [0,0,1,0,0,0|2,0,1]=4 38 B8R0.23 O[C@@H](CC(O)=O)C(O)=O HMDB0000156 [0,0,1,0,0,0|2,0,1]=4 39 B8R0.23 O[C@H](CC(O)=O)C(O)=O HMDB0031518 [0,0,1,0,0,0|2,0,1]=4 40 B8R0.28 CC(C)CCCC(O)=O HMDB0031595 [0,0,1,0,0,0|2,0,0]=3 41 B8R0.28 CC(O)CCCC(O)=O HMDB0000525 [0,0,1,0,0,0|1,0,0]=2 42 B8R0.28 C[C@@H](O)CCCC(O)=O HMDB0000409 [0,0,1,0,0,0|1,0,0]=2 43 B8R0.28 OC(=O)CCCC(O)=O HMDB0000661 [0,0,1,0,0,0|2,0,1]=4 44 B8R0.28 OC(=O)CSCC(O)=O HMDB0042032 [0,0,1,0,0,0|2,0,1]=4 45 B10R1.13 OC1CCC(CC1)C(O)=O HMDB0001988 [0,0,0,0,0,1|1,0,0]=2 46 B10R1.13 OC1CCC(NC1)C(O)=O HMDB0029426 [0,0,0,0,0,1|0,0,0]=1 47 B7R0.4 CC(O)CCCCO HMDB0031490 [1,0,1,0,0,0|1,0,1]=4 48 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [1,0,1,0,0,0|1,0,1]=4 49 B7R0.4 CCCCCC(C)=O HMDB0003671 [1,0,1,0,0,0|2,0,0]=4 50 B7R0.4 CCCCCC(O)=O HMDB0000535 [1,0,1,0,0,0|1,0,0]=3 51 B7R0.4 NCCCCC(N)=O HMDB0012176 [1,0,1,0,0,0|1,0,0]=3 52 B7R0.4 NCCCCC(O)=O HMDB0003355 [1,0,1,0,0,0|0,0,0]=2 53 B7R0.4 OC(=O)CCCC=O HMDB0012233 [1,0,1,0,0,0|1,0,1]=4 54 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [1,0,1,0,0,0|1,0,1]=4 55 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [1,0,1,0,0,0|1,0,1]=4 56 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [1,0,1,0,0,0|1,0,1]=4 57 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [1,0,1,0,0,0|1,0,1]=4 58 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [1,0,1,0,0,0|1,0,0]=3 59 B7R0.5 CCCC(O)C(O)=O HMDB0001863 [1,0,1,0,0,0|1,0,0]=3 60 B7R0.5 CCC[C@@H](N)C(O)=O HMDB0013716 [1,0,1,0,0,0|0,0,0]=2 61 B7R0.5 C[Se]CC(N)C(O)=O HMDB0031466 [1,0,1,0,0,0|1,0,0]=3 62 B7R0.5 C[Se]C[C@H](N)C(O)=O HMDB0004113 [1,0,1,0,0,0|1,0,0]=3 63 B7R0.5 NC(CCS)C(O)=O HMDB0000742 [1,0,1,0,0,0|0,1,0]=3 64 B7R0.5 NC(CC[SeH])C(O)=O HMDB0004119 [1,0,1,0,0,0|0,1,0]=3 65 B7R0.5 NCC[C@H](N)C(O)=O HMDB0006284 [1,0,1,0,0,0|1,0,0]=3 66 B7R0.5 N[C@@H](CC=O)C(O)=O HMDB0012249 [1,0,1,0,0,0|0,0,2]=4 67 B7R0.5 N[C@@H](CCO)C(O)=O HMDB0000719 [1,0,1,0,0,0|0,0,0]=2 68 B7R0.5 N[C@H](CSS)C(O)=O HMDB0003585 [1,0,1,0,0,0|1,1,0]=4 69 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [1,0,1,0,0,0|1,0,1]=4 70 B7R0.5 OCCC(O)C(O)=O HMDB0000360 [1,0,1,0,0,0|1,0,0]=3 71 B7R0.6 CC(=O)CCC(O)=O HMDB0000720 [1,0,1,0,0,0|0,0,2]=4 72 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [1,0,1,0,0,0|2,0,0]=4 73 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [1,0,1,0,0,0|1,0,0]=3 74 B7R0.6 OC(=O)CCC(O)=O HMDB0000254 [1,0,1,0,0,0|1,0,1]=4 75 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [1,0,1,0,0,0|1,0,0]=3 76 B7R0.15 CCC(CO)C(O)=O HMDB0000396 [1,0,1,0,0,0|1,0,0]=3 77 B9R0.7 CC(CCC(O)=O)C(O)=O HMDB0000422 [0,1,1,0,0,0|1,0,1]=4 78 B9R0.13 CCCCC(CC)C(O)=O HMDB0031230 [0,1,1,0,0,0|2,0,0]=4 79 B9R0.47 CC(CSCCN)C(O)=O HMDB0002169 [0,1,1,0,0,0|2,0,0]=4 80 B9R0.47 CCCCCC(C)C(O)=O HMDB0031587 [0,1,1,0,0,0|2,0,0]=4 81 B9R0.23 OC[C@@H](O)[C@@H](O)CC(O)=O HMDB0000366 [0,1,1,0,0,0|1,0,0]=3 82 B9R0.15 CCCC(/C=C/C)C(O)=O HMDB0013904 [0,1,1,0,0,0|2,0,0]=4 83 B9R0.15 CCCC(/C=C\C)C(O)=O HMDB0013903 [0,1,1,0,0,0|2,0,0]=4 84 B9R0.57 NC(CP(O)(O)=O)C(O)=O HMDB0000370 [0,1,1,0,0,0|2,0,0]=4 85 B9R0.57 NC(CS(O)(=O)=O)C(O)=O HMDB0002757 [0,1,1,0,0,0|2,0,0]=4 86 B9R0.79 CC(O)C(C)C(N)C(O)=O HMDB0029449 [0,1,1,0,0,0|0,0,0]=2 87 B9R0.1 COC(=O)CCCC(C)C HMDB0031596 [0,1,1,0,0,0|2,0,0]=4 88 B9R0.53 CC(C)CC(O)CC(O)=O HMDB0002207 [0,1,1,0,0,0|2,0,0]=4 89 B9R0.53 C[C@H](N)CC(=O)CC(O)=O HMDB0012131 [0,1,1,0,0,0|2,0,0]=4 90 B9R0.53 C[C@H](N)C[C@H](N)CC(O)=O HMDB0012115 [0,1,1,0,0,0|2,0,0]=4 91 B9R1.132 OC[C@@H]1OC[C@@H](O)[C@@H]1O HMDB0001292 [1,1,0,0,0,0|1,0,1]=4 92 B9R1.41 NC1CCNC1C(O)=O HMDB0029396 [1,1,0,0,0,0|0,0,0]=2 93 B9R1.41 NN1CCCC1C(O)=O HMDB0030405 [1,1,0,0,0,0|0,0,0]=2 94 B9R1.41 O[C@H]1CCN[C@H]1C(O)=O HMDB0002113 [1,1,0,0,0,0|0,0,0]=2 95 B11R1.74 CC1CS(=O)CC(N1)C(O)=O HMDB0029417 [0,1,0,0,0,1|1,0,1]=4 96 B11R1.489 C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O HMDB0029409 [0,2,0,0,0,0|0,0,2]=4 97 B11R1.489 C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O HMDB0029412 [0,2,0,0,0,0|0,0,2]=4 98 B11R1.489 OC1C[C@H](C([O-])=O)[N+](C)(C)C1 HMDB0029230 [0,2,0,0,0,0|0,0,2]=4 99 B11R1.1270 CC(=O)C1(O)OCC(O)C1O HMDB0029934 [0,2,0,0,0,0|2,0,0]=4 100 B9R1.6 OC(=O)C1CCCCC1 HMDB0031342 [0,0,1,1,0,0|2,0,0]=4 101 B9R1.6 OC(=O)C1CCCCN1 HMDB0000070 [0,0,1,1,0,0|1,0,0]=3 102 B9R1.6 OC(=O)[C@@H]1CCCCN1 HMDB0000716 [0,0,1,1,0,0|1,0,0]=3 103 B9R1.6 OC(=O)[C@H]1CCCCN1 HMDB0005960 [0,0,1,1,0,0|1,0,0]=3 104 B7R0.16 CC(=O)[C@H](N)C(O)=O HMDB0006454 [0,0,1,0,1,0|0,0,2]=4 105 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,0,1,0,1,0|2,0,0]=4 106 B7R0.16 CC(O)C(C)C(O)=O HMDB0000354 [0,0,1,0,1,0|1,0,0]=3 107 B7R0.16 C[C@@H](O)[C@@H](C)C(O)=O HMDB0000410 [0,0,1,0,1,0|1,0,0]=3 108 B7R0.16 C[C@@H](O)[C@@H](O)C(O)=O HMDB0000498 [0,0,1,0,1,0|1,0,0]=3 109 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000351 [0,0,1,0,1,0|1,0,0]=3 110 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000642 [0,0,1,0,1,0|1,0,0]=3 111 B7R0.16 C[C@@H](O)[C@H](O)C(O)=O HMDB0002453 [0,0,1,0,1,0|1,0,0]=3 112 B7R0.16 C[C@H](O)[C@H](N)C(O)=O HMDB0004041 [0,0,1,0,1,0|0,0,0]=2 113 B7R0.16 NC(C(O)=O)C(O)=O HMDB0001147 [0,0,1,0,1,0|1,0,1]=4 114 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [1,0,0,0,1,0|0,0,0]=2 115 B9R0.55 CC(C)CCCCC(O)=O HMDB0031588 [0,0,1,0,0,1|2,0,0]=4 116 B9R1.13 OC(=O)CC1CCCN1 HMDB0029444 [1,0,0,0,0,1|0,0,0]=2 117 B11R1.20 OC1CCC(CC(O)=O)CC1 HMDB0000451 [0,0,0,0,0,2|1,0,0]=3 118 B11R1.20 O[C@H]1CC[C@H](CC(O)=O)CC1 HMDB0000909 [0,0,0,0,0,2|1,0,0]=3