0 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.3 CCCCC(C)CC HMDB0031583 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.3 COC(=O)CCSC HMDB0034377 [0,0,0,0,0,0|3,0,0]=3 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|0,0,0]=1 13 B6R0.1 CCOC(C)CC HMDB0031326 [1,0,0,0,0,0|1,0,1]=3 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 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CCCCC(C)=O HMDB0005842 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.4 CCCCC(O)=O HMDB0000892 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 CCNCC(O)=O HMDB0041945 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.4 CCOCC(O)=O HMDB0031212 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.4 CSCCC(C)=O HMDB0031316 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.4 CSCCC(O)=O HMDB0001527 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.4 NCCCC(O)=O HMDB0000112 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.4 OCCCC(O)=O HMDB0000710 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 C/C=C\CCCO HMDB0031502 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.6 CCC/C=C/CO HMDB0030952 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.6 CCC=CCC=O HMDB0031497 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.6 CCCC=CC=O HMDB0031496 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 CCCCCCC HMDB0031447 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.6 CCCCCCN HMDB0032323 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.6 CCCCCCO HMDB0012971 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.6 CCCSCCC HMDB0031431 [1,0,0,0,0,0|0,1,1]=3 35 B6R0.6 CCCSSSC HMDB0031871 [1,0,0,0,0,0|2,1,0]=4 36 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,1,0,0,0,0|0,0,3]=4 37 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,1,0,0,0,0|0,0,2]=3 38 B8R0.1 CCCC(=O)OCSC HMDB0038299 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.1 CCCCC(=O)/C=C\C HMDB0031301 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,1,0,0,0,0|0,0,0]=1 42 B8R0.1 CCOC(=O)CCC=C HMDB0031603 [0,1,0,0,0,0|1,0,2]=4 43 B8R0.1 CCOC(=O)CCSC HMDB0040413 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.3 CCCC(=O)C(=O)CC HMDB0031477 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.3 CCCC(C)C(=O)OC HMDB0036237 [0,1,0,0,0,0|2,0,0]=3 47 B8R0.3 CCCC(C)C(C)CC HMDB0031416 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.6 CC/C=C\CC(=O)OC HMDB0031504 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.6 CCC/C=C/C(=O)CC HMDB0032451 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.6 CCC/C=C/C(=O)OC HMDB0031500 [0,1,0,0,0,0|2,0,0]=3 51 B8R0.6 CCCCCC(=O)C=C HMDB0031309 [0,1,0,0,0,0|1,0,2]=4 52 B8R0.6 CCCCCC(=O)CC HMDB0031295 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.6 CCCCCC(O)CC HMDB0030070 [0,1,0,0,0,0|1,0,2]=4 54 B8R0.6 CCCCOC(=O)CC HMDB0030052 [0,1,0,0,0,0|0,0,0]=1 55 B8R0.6 COC(=O)CCCSC HMDB0037619 [0,1,0,0,0,0|2,0,0]=3 56 B8R0.8 CC(O)C(=O)NCCO HMDB0032356 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.8 CCC/C=C(\C)C(C)=O HMDB0031590 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.8 CCCCC(=O)C(C)=O HMDB0031476 [0,1,0,0,0,0|1,0,1]=3 59 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.8 CCCCC(=O)C(O)=O HMDB0001864 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,1,0,0,0,0|0,0,0]=1 62 B8R0.9 CC(O)COC(C)CO HMDB0032478 [0,1,0,0,0,0|2,0,1]=4 63 B8R0.9 CCC(=O)NCC(O)=O HMDB0000783 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.9 COC(=O)CCC(C)C HMDB0036238 [0,1,0,0,0,0|2,0,0]=3 65 B8R0.11 CCCCC(CC)CO HMDB0031231 [0,1,0,0,0,0|1,0,2]=4 66 B8R0.19 COC(=O)CC(C)SC HMDB0032410 [0,1,0,0,0,0|3,0,0]=4 67 B8R1.1 CCC1CCC(=O)O1 HMDB0003843 [0,0,0,1,0,0|0,0,0]=1 68 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,0,0,1,0,0|1,0,0]=2 69 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,0,0,1,0,0|1,0,0]=2 70 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.50 O[C@@H]1COC(=O)[C@@H]1O HMDB0000349 [0,0,0,1,0,0|2,0,0]=3 74 B8R1.50 O[C@H]1COC(=O)[C@@H]1O HMDB0000940 [0,0,0,1,0,0|2,0,0]=3 75 B5R0.1 C/C=C/C(C)=O HMDB0001184 [2,0,0,0,0,0|0,0,2]=4 76 B5R0.1 CC(=C)CCO HMDB0030126 [2,0,0,0,0,0|2,0,0]=4 77 B5R0.1 CC(=O)CC=C HMDB0031606 [2,0,0,0,0,0|0,0,2]=4 78 B5R0.1 CC(=O)OC=C HMDB0031209 [2,0,0,0,0,0|0,0,2]=4 79 B5R0.1 CCCC(O)=O HMDB0000039 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.1 CCNC(C)=O HMDB0031215 [2,0,0,0,0,0|1,0,0]=3 81 B5R0.1 CCOC(C)=O HMDB0031217 [2,0,0,0,0,0|0,0,0]=2 82 B5R0.1 CCOC(N)=O HMDB0031219 [2,0,0,0,0,0|1,0,0]=3 83 B5R0.1 CCOC(O)=O HMDB0031232 [2,0,0,0,0,0|1,0,0]=3 84 B5R0.1 CCSC(C)=O HMDB0031190 [2,0,0,0,0,0|0,1,0]=3 85 B5R0.1 CNCC(O)=O HMDB0000271 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 COCC(O)=O HMDB0041929 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.1 NCCC(O)=O HMDB0000056 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.1 OC(=O)CCI HMDB0031252 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.1 OCCC(O)=O HMDB0000700 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.2 CC/C=C\C=O HMDB0031601 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.2 CC/C=C\CO HMDB0031604 [2,0,0,0,0,0|1,0,1]=4 92 B5R0.2 CCCCC=O HMDB0031206 [2,0,0,0,0,0|1,0,0]=3 93 B5R0.2 CCCCCC HMDB0029600 [2,0,0,0,0,0|0,0,1]=3 94 B5R0.2 CCCCCO HMDB0013036 [2,0,0,0,0,0|1,0,1]=4 95 B5R0.2 CCCCCS HMDB0032457 [2,0,0,0,0,0|1,0,1]=4 96 B5R0.2 CCCSSC HMDB0031872 [2,0,0,0,0,0|1,1,0]=4 97 B5R0.2 CCOCCO HMDB0031213 [2,0,0,0,0,0|1,0,0]=3 98 B5R0.2 CCSSCC HMDB0029572 [2,0,0,0,0,0|1,1,0]=4 99 B5R0.2 CSCCC=O HMDB0031857 [2,0,0,0,0,0|2,0,0]=4 100 B5R0.2 NCCCC=O HMDB0001080 [2,0,0,0,0,0|2,0,0]=4 101 B5R0.3 CCC(=O)C=C HMDB0031607 [2,0,0,0,0,0|0,0,2]=4 102 B5R0.3 CCC(=O)CO HMDB0031507 [2,0,0,0,0,0|1,0,0]=3 103 B5R0.3 CCC(=O)OC HMDB0030062 [2,0,0,0,0,0|0,0,0]=2 104 B5R0.3 CCC(=O)SC HMDB0031192 [2,0,0,0,0,0|0,1,0]=3 105 B5R0.3 CNC(=O)NC HMDB0029198 [2,0,0,0,0,0|2,0,0]=4 106 B5R0.3 COC(=O)OC HMDB0029580 [2,0,0,0,0,0|1,0,0]=3 107 B5R0.3 OCC(=O)CO HMDB0001882 [2,0,0,0,0,0|2,0,0]=4 108 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [1,1,0,0,0,0|0,0,0]=2 109 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [1,1,0,0,0,0|0,0,0]=2 110 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.2 COC(=O)CC(C)C HMDB0030027 [1,1,0,0,0,0|1,0,0]=3 112 B7R0.2 COC(=O)CC(C)O HMDB0041603 [1,1,0,0,0,0|1,0,0]=3 113 B7R0.2 COC(=O)CC(C)S HMDB0032409 [1,1,0,0,0,0|1,0,0]=3 114 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [1,1,0,0,0,0|0,0,1]=3 115 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [1,1,0,0,0,0|0,0,0]=2 117 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [1,1,0,0,0,0|0,0,0]=2 118 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [1,1,0,0,0,0|0,0,2]=4 119 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [1,1,0,0,0,0|0,0,1]=3 120 B7R0.7 CCCC(=O)CCC HMDB0004814 [1,1,0,0,0,0|0,0,0]=2 121 B7R0.7 CCCC(=O)OCC HMDB0033889 [1,1,0,0,0,0|0,0,0]=2 122 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [1,1,0,0,0,0|0,0,1]=3 123 B7R0.7 CCOC(=O)CSC HMDB0040263 [1,1,0,0,0,0|0,0,0]=2 124 B7R0.7 CCOC(C)OCC HMDB0031644 [1,1,0,0,0,0|1,0,1]=4 125 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [1,1,0,0,0,0|0,0,1]=3 126 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [1,1,0,0,0,0|1,0,0]=3 127 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [1,1,0,0,0,0|2,0,0]=4 128 B7R0.11 CCCC(C)(C)CC HMDB0031418 [1,1,0,0,0,0|1,0,1]=4 129 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.4 CC(=O)NCCC=O HMDB0012880 [1,1,0,0,0,0|1,0,1]=4 131 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [1,1,0,0,0,0|1,0,0]=3 132 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.4 CCCCCC(C)=O HMDB0003671 [1,1,0,0,0,0|1,0,0]=3 134 B7R0.4 CCCCCC(O)=O HMDB0000535 [1,1,0,0,0,0|2,0,0]=4 135 B7R0.4 CCCCNC(C)=O HMDB0031651 [1,1,0,0,0,0|1,0,0]=3 136 B7R0.4 CCCCOC(C)=O HMDB0031325 [1,1,0,0,0,0|0,0,0]=2 137 B7R0.4 NCCCCC(N)=O HMDB0012176 [1,1,0,0,0,0|2,0,0]=4 138 B7R0.4 NCCCCC(O)=O HMDB0003355 [1,1,0,0,0,0|2,0,0]=4 139 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [1,1,0,0,0,0|1,0,0]=3 142 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.6 CC(C)COC(C)=O HMDB0031246 [1,1,0,0,0,0|0,0,0]=2 144 B7R0.1 CC/C=C\CCC=O HMDB0031483 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.1 CC/C=C\CCCO HMDB0031405 [1,1,0,0,0,0|1,0,0]=3 146 B7R0.1 CCCCCCCC HMDB0001485 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.1 CCCCCCCO HMDB0031479 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.1 CCCCCCCS HMDB0032304 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.1 CCCCCCOC HMDB0032407 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.1 CCCCOCCO HMDB0031327 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.1 CCCCSSCC HMDB0032180 [1,1,0,0,0,0|1,1,0]=4 152 B7R0.1 CCCSSCCC HMDB0031472 [1,1,0,0,0,0|0,1,1]=4 153 B9R0.4 CCCOC(=O)CC(C)C HMDB0032047 [0,2,0,0,0,0|0,0,0]=2 154 B9R0.5 CCC/C=C/C(=O)OCC HMDB0032268 [0,2,0,0,0,0|1,0,0]=3 155 B9R0.5 CCCCCC(=O)CCC HMDB0031268 [0,2,0,0,0,0|1,0,0]=3 156 B9R0.5 CCCCCC(=O)CCO HMDB0031290 [0,2,0,0,0,0|1,0,0]=3 157 B9R0.5 CCCCCC(=O)OCC HMDB0040209 [0,2,0,0,0,0|1,0,0]=3 158 B9R0.5 CCCCOC(=O)CCC HMDB0039620 [0,2,0,0,0,0|0,0,0]=2 159 B9R0.5 CCOC(=O)C/C=C\CC HMDB0032266 [0,2,0,0,0,0|1,0,1]=4 160 B9R0.5 CCOC(=O)CCCC=C HMDB0032267 [0,2,0,0,0,0|1,0,1]=4 161 B9R0.5 CCOC(=O)CCCSC HMDB0037620 [0,2,0,0,0,0|1,0,0]=3 162 B9R0.8 CCC(C)C(=O)SCSC HMDB0031714 [0,2,0,0,0,0|1,1,0]=4 163 B9R0.18 CCCCC(=O)OCC=C HMDB0032164 [0,2,0,0,0,0|0,0,2]=4 164 B9R0.18 CCCCC(=O)OCCC HMDB0040296 [0,2,0,0,0,0|0,0,0]=2 165 B9R0.34 CCOC(=O)CC(C)CC HMDB0034234 [0,2,0,0,0,0|1,0,0]=3 166 B9R0.35 CCCC(C)C(=O)OCC HMDB0031579 [0,2,0,0,0,0|1,0,0]=3 167 B9R0.35 CCOC(=O)C(/C)=C/CC HMDB0032278 [0,2,0,0,0,0|1,0,1]=4 168 B9R0.48 C/C=C\C(=O)OCC(C)C HMDB0036212 [0,2,0,0,0,0|0,0,1]=3 169 B9R0.48 CCCC(=O)OCC(C)=C HMDB0036236 [0,2,0,0,0,0|0,0,1]=3 170 B9R0.48 CCCC(=O)OCC(C)C HMDB0034161 [0,2,0,0,0,0|0,0,0]=2 171 B9R0.48 CCOC(=O)CCC(C)C HMDB0032272 [0,2,0,0,0,0|1,0,0]=3 172 B9R0.23 COC(=O)C(O)CC(C)C HMDB0036231 [0,2,0,0,0,0|2,0,0]=4 173 B9R0.27 CCC(C)C(=O)C(=O)OC HMDB0037114 [0,2,0,0,0,0|2,0,0]=4 174 B9R0.1 COC(=O)CCCC(C)C HMDB0031596 [0,2,0,0,0,0|2,0,0]=4 175 B9R0.24 CCC(=O)OCC(O)CO HMDB0031639 [0,2,0,0,0,0|0,0,0]=2 176 B9R0.46 CCCC/C=C/C(=O)OC HMDB0039872 [0,2,0,0,0,0|2,0,0]=4 177 B9R0.46 CCCCCCC(=O)CC HMDB0031267 [0,2,0,0,0,0|1,0,0]=3 178 B9R0.46 CCCCCCC(=O)OC HMDB0031478 [0,2,0,0,0,0|2,0,0]=4 179 B9R0.46 CCCCCOC(=O)CC HMDB0031638 [0,2,0,0,0,0|0,0,0]=2 180 B9R0.47 CCCCCC(=O)C(C)=O HMDB0031293 [0,2,0,0,0,0|1,0,1]=4 181 B9R0.13 CCCCC(CC)C(O)=O HMDB0031230 [0,2,0,0,0,0|1,0,1]=4 182 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,0,0,1,0,0|0,0,2]=4 183 B7R1.2 CC1COC(=O)C1 HMDB0002167 [1,0,0,1,0,0|1,0,0]=3 184 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,0,0,1,0,0|0,0,2]=4 185 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [1,0,0,1,0,0|1,0,1]=4 186 B7R1.3 NC1CCCCC1 HMDB0031404 [1,0,0,1,0,0|1,0,1]=4 187 B7R1.3 O=C1CCCCC1 HMDB0003315 [1,0,0,1,0,0|0,0,0]=2 188 B7R1.3 O=C1CCCCN1 HMDB0011749 [1,0,0,1,0,0|1,0,0]=3 189 B7R1.4 CC1=CCCC1=O HMDB0031545 [1,0,0,1,0,0|0,0,2]=4 190 B7R1.4 NC1CCOC1=O HMDB0029387 [1,0,0,1,0,0|1,0,0]=3 191 B7R1.4 NC1CCSC1=O HMDB0002287 [1,0,0,1,0,0|1,1,0]=4 192 B9R1.7 CCOC1CCC(=O)O1 HMDB0031214 [0,1,0,1,0,0|0,0,0]=2 193 B9R1.3 CC1=C(C)C(=O)CCC1 HMDB0031414 [0,1,0,1,0,0|1,0,1]=4 194 B9R1.11 CCC(=O)C1=NCCS1 HMDB0032493 [0,1,0,1,0,0|1,1,0]=4 195 B9R1.37 CC1CC(=O)C(=O)C1C HMDB0037026 [0,1,0,1,0,0|1,0,0]=3 196 B9R1.132 CCC1=C(O)C(=O)CC1 HMDB0031223 [0,1,0,1,0,0|1,0,1]=4 197 B9R1.132 CCC1CCC(=O)C1=O HMDB0031222 [0,1,0,1,0,0|1,0,0]=3 198 B9R1.21 CCC1CCC(CC)O1 HMDB0029574 [0,1,0,1,0,0|1,0,1]=4 199 B9R1.35 CC(C)C1OCC(C)O1 HMDB0032204 [0,1,0,1,0,0|0,0,2]=4 200 B9R1.125 CC1(CCC(=O)O1)C=C HMDB0032333 [0,1,0,1,0,0|0,0,2]=4