0 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,0,0,0,0,0|0,0,0]=0 2 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.7 CCOC(C)OCC HMDB0031644 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.7 CCSC(C)CCO HMDB0032277 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CCCC(=O)CC HMDB0000753 [1,0,0,0,0,0|0,0,0]=1 9 B6R0.1 CCCC(=O)OC HMDB0033890 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.1 CCCC(=O)SC HMDB0031191 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.1 CCCC(O)CC HMDB0031493 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.1 CCOC(=O)CC HMDB0030058 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.1 CCOC(C)CC HMDB0031326 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.1 COC(=O)CSC HMDB0035646 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.1 CSC/C(C)=C/C HMDB0032411 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.6 CCC/C=C/CO HMDB0030952 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.6 CCC=CCC=O HMDB0031497 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.6 CCCC=CC=O HMDB0031496 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.6 CCCCCC=O HMDB0005994 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.6 CCCCCCC HMDB0031447 [1,0,0,0,0,0|0,0,1]=2 23 B6R0.6 CCCCCCN HMDB0032323 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.6 CCCCCCO HMDB0012971 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.6 CCCCCSS HMDB0031160 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CCCSCCC HMDB0031431 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.6 CCCSSSC HMDB0031871 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.6 CNCCCCN HMDB0003661 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 CSCSCSC HMDB0032547 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.6 NCCCCCN HMDB0002322 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 NCCNCCN HMDB0031413 [1,0,0,0,0,0|3,0,0]=4 32 B6R0.6 OCCSCCO HMDB0042033 [1,0,0,0,0,0|3,0,0]=4 33 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,1,0,0,0,0|0,0,2]=3 34 B8R0.1 CCCC(=O)OCSC HMDB0038299 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.1 CCCCC(=O)/C=C\C HMDB0031301 [0,1,0,0,0,0|0,0,2]=3 36 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,1,0,0,0,0|1,0,0]=2 37 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,1,0,0,0,0|0,0,0]=1 38 B8R0.1 CCOC(=O)CCC=C HMDB0031603 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.1 CCOC(=O)CCSC HMDB0040413 [0,1,0,0,0,0|1,0,0]=2 40 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,1,0,0,0,0|1,0,1]=3 41 B8R0.3 CCCC(=O)C(=O)CC HMDB0031477 [0,1,0,0,0,0|0,0,1]=2 42 B8R0.3 CCCC(C)C(C)CC HMDB0031416 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.3 CCOC(=O)C(/C)=C/C HMDB0038962 [0,1,0,0,0,0|1,0,2]=4 44 B8R0.3 CCOC(=O)C(C)CC HMDB0033745 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.5 CCCC(=O)CC(O)=O HMDB0010717 [0,1,0,0,0,0|1,0,1]=3 46 B8R0.5 CCCC(=O)OC(C)C HMDB0039619 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.5 CCCC(C)CC(C)O HMDB0031589 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,1,0,0,0,0|1,0,1]=3 49 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.5 CCOC(=O)CC(C)C HMDB0030028 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.5 CCOC(=O)CC(C)S HMDB0032271 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.5 CCOC(=O)CC(O)=O HMDB0000576 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.30 CCOP(O)(=O)OCC HMDB0012209 [0,1,0,0,0,0|3,0,0]=4 54 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,1,0,0|0,0,2]=3 55 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,0,0,1,0,0|1,0,0]=2 56 B8R1.4 CC1CCCC(O)C1 HMDB0031538 [0,0,0,1,0,0|0,0,2]=3 57 B8R1.4 CC1CCCC(S)C1 HMDB0031537 [0,0,0,1,0,0|0,1,1]=3 58 B5R0.1 C/C=C/C(C)=O HMDB0001184 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.1 CC(=C)CCO HMDB0030126 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CC(=O)CC=C HMDB0031606 [2,0,0,0,0,0|0,0,2]=4 61 B5R0.1 CCCC(O)=O HMDB0000039 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.1 CCNC(C)=O HMDB0031215 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CCOC(C)=O HMDB0031217 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 CCOC(N)=O HMDB0031219 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 CCOC(O)=O HMDB0031232 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 CCSC(C)=O HMDB0031190 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.1 CNCC(O)=O HMDB0000271 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 COCC(O)=O HMDB0041929 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 NCCC(O)=O HMDB0000056 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.1 OC(=O)CCI HMDB0031252 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 OCCC(O)=O HMDB0000700 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.2 CC/C=C\CO HMDB0031604 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 CCCCC=O HMDB0031206 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 CCCCCC HMDB0029600 [2,0,0,0,0,0|0,0,0]=2 75 B5R0.2 CCCCCO HMDB0013036 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.2 CCCCCS HMDB0032457 [2,0,0,0,0,0|1,0,0]=3 77 B5R0.2 CCCSSC HMDB0031872 [2,0,0,0,0,0|2,0,0]=4 78 B5R0.2 CCOCCO HMDB0031213 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.2 CCSSCC HMDB0029572 [2,0,0,0,0,0|2,0,0]=4 80 B5R0.2 CSCCCO HMDB0031716 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.2 CSCCSC HMDB0031708 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.2 NCCCCN HMDB0001414 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.3 CCC(=O)C=C HMDB0031607 [2,0,0,0,0,0|0,0,2]=4 84 B5R0.3 CCC(=O)CO HMDB0031507 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.3 CCC(=O)OC HMDB0030062 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.3 CCC(=O)SC HMDB0031192 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.3 CNC(=O)NC HMDB0029198 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.3 COC(=O)OC HMDB0029580 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.3 OCC(=O)CO HMDB0001882 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [1,1,0,0,0,0|0,0,0]=2 91 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.2 COC(=O)CC(C)C HMDB0030027 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.2 COC(=O)CC(C)O HMDB0041603 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.2 COC(=O)CC(C)S HMDB0032409 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.3 CCC(=O)OCC=C HMDB0029487 [1,1,0,0,0,0|0,0,2]=4 97 B7R0.3 CCCCC(=O)CC HMDB0031482 [1,1,0,0,0,0|0,0,0]=2 98 B7R0.3 CCCCC(=O)OC HMDB0031207 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.3 CCCCC(C)CC HMDB0031583 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.3 CCCOC(=O)CC HMDB0030059 [1,1,0,0,0,0|0,0,0]=2 101 B7R0.3 COC(=O)CCC=C HMDB0040328 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.3 COC(=O)CCSC HMDB0034377 [1,1,0,0,0,0|1,0,0]=3 103 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [1,1,0,0,0,0|0,0,1]=3 104 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [1,1,0,0,0,0|1,0,0]=3 106 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [1,1,0,0,0,0|0,0,1]=3 108 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [1,1,0,0,0,0|1,0,0]=3 109 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [1,1,0,0,0,0|2,0,0]=4 110 B7R0.11 CCCC(C)(C)CC HMDB0031418 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.1 CC/C=C\CCC=O HMDB0031483 [1,1,0,0,0,0|0,0,2]=4 113 B7R0.1 CC/C=C\CCCO HMDB0031405 [1,1,0,0,0,0|0,0,1]=3 114 B7R0.1 CCCCCCC=C HMDB0032449 [1,1,0,0,0,0|0,0,2]=4 115 B7R0.1 CCCCCCC=O HMDB0031475 [1,1,0,0,0,0|0,0,2]=4 116 B7R0.1 CCCCCCCC HMDB0001485 [1,1,0,0,0,0|0,0,1]=3 117 B7R0.1 CCCCCCCO HMDB0031479 [1,1,0,0,0,0|0,0,1]=3 118 B7R0.1 CCCCCCCS HMDB0032304 [1,1,0,0,0,0|0,0,1]=3 119 B7R0.1 CCCCCCOC HMDB0032407 [1,1,0,0,0,0|0,0,1]=3 120 B7R0.1 CCCCCSSC HMDB0031161 [1,1,0,0,0,0|1,0,1]=4 121 B7R0.1 CCCCOCCO HMDB0031327 [1,1,0,0,0,0|1,0,1]=4 122 B7R0.1 CCCCSSCC HMDB0032180 [1,1,0,0,0,0|1,0,1]=4 123 B7R0.1 CCCSSCCC HMDB0031472 [1,1,0,0,0,0|1,0,0]=3 124 B7R0.1 SCCCCCCS HMDB0031709 [1,1,0,0,0,0|1,0,1]=4 125 B7R0.4 CC(O)CCCCO HMDB0031490 [1,1,0,0,0,0|1,0,1]=4 126 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [1,1,0,0,0,0|0,0,1]=3 127 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [1,1,0,0,0,0|0,0,2]=4 128 B7R0.4 CCCCCC(C)=O HMDB0003671 [1,1,0,0,0,0|0,0,2]=4 129 B7R0.4 CCCCCC(C)O HMDB0033908 [1,1,0,0,0,0|0,0,1]=3 130 B7R0.4 CCCCCC(C)S HMDB0032303 [1,1,0,0,0,0|0,0,1]=3 131 B7R0.4 CCCNCC(C)C HMDB0031244 [1,1,0,0,0,0|1,0,0]=3 132 B9R0.4 CCCOC(=O)CC(C)C HMDB0032047 [0,2,0,0,0,0|0,0,0]=2 133 B9R0.5 CCC/C=C/C(=O)OCC HMDB0032268 [0,2,0,0,0,0|1,0,0]=3 134 B9R0.5 CCCCCC(=O)CCC HMDB0031268 [0,2,0,0,0,0|0,0,0]=2 135 B9R0.5 CCCCCC(=O)CCO HMDB0031290 [0,2,0,0,0,0|1,0,0]=3 136 B9R0.5 CCCCCC(=O)OCC HMDB0040209 [0,2,0,0,0,0|1,0,0]=3 137 B9R0.5 CCCCOC(=O)CCC HMDB0039620 [0,2,0,0,0,0|0,0,0]=2 138 B9R0.5 CCOC(=O)C/C=C\CC HMDB0032266 [0,2,0,0,0,0|1,0,0]=3 139 B9R0.5 CCOC(=O)CCCC=C HMDB0032267 [0,2,0,0,0,0|1,0,0]=3 140 B9R0.5 CCOC(=O)CCCSC HMDB0037620 [0,2,0,0,0,0|1,0,0]=3 141 B9R0.8 CCC(C)C(=O)SCSC HMDB0031714 [0,2,0,0,0,0|1,0,0]=3 142 B9R0.18 CCCCC(=O)OCC=C HMDB0032164 [0,2,0,0,0,0|0,0,2]=4 143 B9R0.18 CCCCC(=O)OCCC HMDB0040296 [0,2,0,0,0,0|0,0,0]=2 144 B9R0.18 CCCC[C@H](S)CCOC HMDB0032380 [0,2,0,0,0,0|0,1,1]=4 145 B9R0.34 CCOC(=O)CC(C)CC HMDB0034234 [0,2,0,0,0,0|1,0,0]=3 146 B9R0.35 CCCC(C)C(=O)OCC HMDB0031579 [0,2,0,0,0,0|1,0,0]=3 147 B9R0.35 CCOC(=O)C(/C)=C/CC HMDB0032278 [0,2,0,0,0,0|1,0,1]=4 148 B9R0.35 CCOC(=O)C(C)/C=C\C HMDB0037622 [0,2,0,0,0,0|1,0,1]=4 149 B9R0.35 CCOC(=O)C(C)CC=C HMDB0029761 [0,2,0,0,0,0|1,0,1]=4 150 B9R0.48 C/C=C\C(=O)OCC(C)C HMDB0036212 [0,2,0,0,0,0|0,0,2]=4 151 B9R0.48 CCCC(=O)NCC(O)=O HMDB0000808 [0,2,0,0,0,0|1,0,1]=4 152 B9R0.48 CCCC(=O)OCC(C)=C HMDB0036236 [0,2,0,0,0,0|0,0,1]=3 153 B9R0.48 CCCC(=O)OCC(C)C HMDB0034161 [0,2,0,0,0,0|0,0,0]=2 154 B9R0.48 CCOC(=O)CCC(C)C HMDB0032272 [0,2,0,0,0,0|1,0,0]=3 155 B9R0.19 CCOC(=O)C(C)(O)CC HMDB0032269 [0,2,0,0,0,0|1,0,0]=3 156 B9R0.23 CCC(C)C(=O)OC(C)C HMDB0039217 [0,2,0,0,0,0|1,0,0]=3 157 B9R0.27 CCC(C)C(=O)C(=O)OC HMDB0037114 [0,2,0,0,0,0|1,0,1]=4 158 B9R0.37 CCOC(=O)C(CC)CC HMDB0040298 [0,2,0,0,0,0|1,0,0]=3 159 B9R0.53 CC(C)CC(=O)CC(C)C HMDB0013821 [0,2,0,0,0,0|0,0,0]=2 160 B9R0.53 CC(C)CC(=O)CC(C)C HMDB0031417 [0,2,0,0,0,0|0,0,0]=2 161 B9R0.53 CC(C)CC(=O)OC(C)C HMDB0032046 [0,2,0,0,0,0|1,0,0]=3 162 B9R0.53 CC(C)CC(O)CC(C)C HMDB0031153 [0,2,0,0,0,0|0,0,2]=4 163 B9R0.53 C[C@H](N)CC(=O)CC(O)=O HMDB0012131 [0,2,0,0,0,0|1,0,1]=4 164 B9R0.15 CCC/C(=C\CC)C(O)=O HMDB0013902 [0,2,0,0,0,0|0,0,1]=3 165 B9R0.17 CCCN(CCC)CCC HMDB0032545 [0,2,0,0,0,0|2,0,0]=4 166 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,0,0,1,0,0|0,0,2]=4 167 B7R1.2 CC1COC(=O)C1 HMDB0002167 [1,0,0,1,0,0|1,0,0]=3 168 B7R1.3 NC1CCCCC1 HMDB0031404 [1,0,0,1,0,0|1,0,1]=4 169 B7R1.3 O=C1CCCCC1 HMDB0003315 [1,0,0,1,0,0|0,0,0]=2 170 B7R1.3 O=C1CCCCN1 HMDB0011749 [1,0,0,1,0,0|1,0,0]=3 171 B7R1.4 CC1=CCCC1=O HMDB0031545 [1,0,0,1,0,0|0,0,2]=4 172 B7R1.4 NC1CCOC1=O HMDB0029387 [1,0,0,1,0,0|2,0,0]=4 173 B7R1.4 NC1CCSC1=O HMDB0002287 [1,0,0,1,0,0|2,0,0]=4 174 B9R1.8 CCCC1CCCCN1 HMDB0030285 [0,1,0,1,0,0|1,0,1]=4 175 B9R1.3 CC1=C(C)C(=O)CCC1 HMDB0031414 [0,1,0,1,0,0|0,0,2]=4 176 B9R1.37 CC1CC(=O)C(=O)C1C HMDB0037026 [0,1,0,1,0,0|0,0,1]=3 177 B9R1.132 CCC1CCC(=O)C1=O HMDB0031222 [0,1,0,1,0,0|0,0,1]=3 178 B9R1.66 C[C@]1(O)CCOC(=O)C1 HMDB0006024 [0,1,0,1,0,0|1,0,0]=3