0 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|0,0,2]=2 6 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|0,0,4]=4 8 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|0,0,2]=2 10 B5R0.3 CNC(=O)NC HMDB0029198 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.3 COC(=O)OC HMDB0029580 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 COC(C)OC HMDB0030061 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.3 OCC(O)C=O HMDB0001051 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|0,0,1]=2 15 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|0,0,1]=2 21 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|0,0,3]=4 22 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|0,1,2]=4 23 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|0,0,1]=2 24 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|0,0,3]=4 26 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CNC(N)=N HMDB0001522 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 NC(=O)C=C HMDB0004296 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 NCC(O)=O HMDB0000123 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 OC(=O)C#C HMDB0006804 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 OC(=O)C=O HMDB0000119 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 OCC(O)=O HMDB0000115 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|0,0,2]=3 43 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|1,0,2]=4 50 B4R0.2 O=CCC#C HMDB0006853 [1,0,0,0,0,0|0,0,3]=4 51 B4R0.2 O=CCC=O HMDB0006112 [1,0,0,0,0,0|1,0,1]=3 52 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|1,0,2]=4 53 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|0,0,2]=3 54 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|0,0,0]=1 55 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|0,0,2]=3 56 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|0,1,1]=3 57 B6R0.3 C/C(=N\O)C(O)=O HMDB0002455 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|0,0,0]=1 59 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|0,0,0]=1 60 B6R0.3 CC(C=O)C(O)=O HMDB0001172 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.3 CC(CN)C(O)=O HMDB0003911 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|0,0,2]=3 63 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.3 CCC(=O)C(O)=O HMDB0000005 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|0,0,2]=3 66 B6R0.3 CCC(O)C(O)=O HMDB0000008 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.3 CC[C@@H](N)C(O)=O HMDB0000650 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|0,0,2]=3 69 B6R0.3 CC[C@H](N)C(O)=O HMDB0000452 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.3 C[C@@H](C=O)C(O)=O HMDB0002217 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.3 C[C@@H](CN)C(O)=O HMDB0002166 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.3 C[C@@H](CO)C(O)=O HMDB0000023 [0,1,0,0,0,0|1,0,2]=4 74 B6R0.3 C[C@H](CN)C(O)=O HMDB0002299 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.3 C[C@H](CO)C(O)=O HMDB0000336 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.3 NC(C=O)C(O)=O HMDB0011602 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 OC(=O)C(=O)CS HMDB0001368 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 OC(C=O)C(O)=O HMDB0006938 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 OCC(=O)C(O)=O HMDB0001352 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|0,0,2]=3 81 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|3,0,0]=4 83 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,2]=4 84 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|3,0,0]=4 85 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|1,0,1]=4 86 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|1,0,1]=4 87 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,1]=3 88 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|1,0,0]=3 90 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 91 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|2,0,0]=4 92 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 93 B3R0.1 O=CC#C HMDB0006803 [2,0,0,0,0,0|0,0,2]=4 94 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 95 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|1,0,1]=4 96 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,1]=4 97 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,0,0]=2 98 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,0,2]=4 99 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,1]=4 100 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 101 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,0]=3 103 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|1,0,1]=4 105 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|1,0,1]=4 106 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 107 B3R0.2 NC(N)=O HMDB0000294 [2,0,0,0,0,0|2,0,0]=4 108 B3R0.2 NC(O)=O HMDB0003551 [2,0,0,0,0,0|2,0,0]=4 109 B3R0.2 OC(O)=O HMDB0003538 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.2 OC([O-])=O HMDB0000595 [2,0,0,0,0,0|2,0,0]=4 111 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,1,0,0,0,0|0,0,0]=2 113 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|1,0,0]=3 114 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|1,0,0]=3 115 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,1]=3 116 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,1]=3 117 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|0,0,1]=3 118 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|0,0,0]=2 119 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|0,0,1]=3 120 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|0,0,1]=3 121 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|0,0,1]=3 123 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,1]=3 124 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,0,1]=3 127 B5R0.1 CNCC(O)=O HMDB0000271 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.1 COCC(O)=O HMDB0041929 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.1 NCCC(O)=O HMDB0000056 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.1 OC(=O)CC=O HMDB0011111 [1,1,0,0,0,0|2,0,0]=4 131 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.1 OCCC(O)=O HMDB0000700 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.4 CSS(C)(=O)=O HMDB0031832 [1,1,0,0,0,0|2,0,0]=4 134 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|2,0,0]=4 135 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,0]=2 136 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|0,0,0]=2 137 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|0,0,1]=3 139 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.5 OC(=O)C(O)=O HMDB0002329 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,1,0,0,0,0|0,0,1]=3 146 B5R0.2 C=CCCC=O HMDB0032458 [1,1,0,0,0,0|0,0,2]=4 147 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|0,0,0]=2 148 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|0,0,2]=4 149 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|0,0,2]=4 150 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|0,0,2]=4 151 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|1,1,0]=4 152 B5R0.2 NCCCC=O HMDB0001080 [1,1,0,0,0,0|0,0,2]=4 153 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|0,0,2]=4 154 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|0,0,1]=3 158 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|0,0,2]=4 159 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,2,0,0,0,0|0,0,0]=2 160 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,2,0,0,0,0|1,0,1]=4 161 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|0,0,2]=4 163 B7R0.5 NCCC(=C)C(O)=O HMDB0030409 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|1,0,1]=4 165 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|0,0,2]=4 166 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|0,0,2]=4 168 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [0,2,0,0,0,0|0,0,0]=2 169 B7R0.13 CCC(C)(O)C(O)=O HMDB0001987 [0,2,0,0,0,0|0,0,2]=4 170 B7R0.13 CNC(C)(C)C(O)=O HMDB0002141 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [0,2,0,0,0,0|0,0,2]=4 172 B7R0.15 CCC(CO)C(O)=O HMDB0000396 [0,2,0,0,0,0|0,0,2]=4 173 B7R0.16 CC(=O)[C@H](N)C(O)=O HMDB0006454 [0,2,0,0,0,0|1,0,1]=4 174 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,2,0,0,0,0|0,0,1]=3 175 B7R0.16 CC(C(C)=O)C([O-])=O HMDB0029172 [0,2,0,0,0,0|0,0,1]=3 176 B7R0.16 CC(C(O)=O)C(O)=O HMDB0000202 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|1,0,1]=4 178 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|1,0,1]=4 179 B7R0.16 CC(O)C(C)C(O)=O HMDB0000354 [0,2,0,0,0,0|0,0,2]=4 180 B7R0.16 C[C@@H](O)[C@@H](C)C(O)=O HMDB0000410 [0,2,0,0,0,0|0,0,2]=4 181 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000351 [0,2,0,0,0,0|0,0,2]=4 182 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000642 [0,2,0,0,0,0|0,0,2]=4 183 B7R0.16 OC(=O)C(=O)C(O)=O HMDB0031522 [0,2,0,0,0,0|2,0,0]=4 184 B5R1.1 O1C=CC=C1 HMDB0013785 [1,0,0,1,0,0|0,0,2]=4 185 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 186 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,0,2]=4 187 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,0,1]=3 188 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|0,0,2]=4 189 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|1,0,1]=4 190 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|1,0,0]=3 192 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|0,0,0]=2 193 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,1]=4