0 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,0,0,0,0|1,0,1]=2 4 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,0,0,0,0|1,1,2]=4 6 B5R0.1 CC(C)CCN HMDB0031659 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 CC(C)CCO HMDB0006007 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CC(O)CCO HMDB0031320 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 CN(C)CCO HMDB0032231 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 OC(=O)CC=O HMDB0011111 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|0,0,0]=1 16 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|0,0,2]=3 17 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|0,1,1]=3 18 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|1,1,1]=4 22 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 OC(=O)C=O HMDB0000119 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,1,1]=4 35 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|0,0,0]=1 38 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|1,1,1]=4 40 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.2 O=CCC#C HMDB0006853 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.2 O=CCC=O HMDB0006112 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|3,0,0]=4 48 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,1,0,0,0,0|0,0,2]=3 53 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.2 CC(=O)CC(O)=O HMDB0000060 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,0,0,0,0|1,0,0]=2 59 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,0,0,0,0|0,0,0]=1 61 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,1,0,0,0,0|1,1,1]=4 62 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.2 CC(O)CC(O)=O HMDB0000357 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.2 CN(C)CC(O)=O HMDB0000092 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.2 C[C@@H](O)CC(O)=O HMDB0000011 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.2 C[C@H](O)CC(O)=O HMDB0000442 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|3,0,0]=4 70 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,1,0,0,0,0|1,1,1]=4 73 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|0,0,0]=1 74 B6R0.5 C[N+](C)(C)CC=O HMDB0001252 [0,1,0,0,0,0|2,0,0]=3 75 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|1,0,2]=4 76 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|2,0,1]=4 78 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|1,0,0]=3 79 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,0]=2 80 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,0,2]=4 81 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|0,1,1]=4 82 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,0,1]=4 84 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|1,0,1]=4 85 B3R0.1 O=CC#C HMDB0006803 [2,0,0,0,0,0|0,0,2]=4 86 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|1,0,0]=3 88 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.1 [O-]ON=O HMDB0002179 [2,0,0,0,0,0|2,0,0]=4 90 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,0,1]=3 91 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,0,0]=2 92 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,0]=3 93 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|1,0,1]=4 95 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,1]=4 96 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|1,1,0]=4 97 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,0,0]=3 98 B3R0.2 C[As](O)O HMDB0012259 [2,0,0,0,0,0|2,0,0]=4 99 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|1,0,1]=4 100 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,1]=3 102 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,0]=2 103 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,0,2]=4 105 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,0]=2 107 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.3 OCC(O)C=O HMDB0001051 [1,1,0,0,0,0|1,0,0]=3 109 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,2]=4 111 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|0,0,0]=2 114 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|1,0,0]=3 115 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,1,0,0,0,0|1,0,0]=3 116 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,1,0,0,0,0|1,0,0]=3 117 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,1,0,0,0,0|1,0,0]=3 118 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.2 C=CCCC=O HMDB0032458 [1,1,0,0,0,0|1,0,1]=4 120 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|1,0,0]=3 121 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|0,0,2]=4 124 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.2 NCCCC=O HMDB0001080 [1,1,0,0,0,0|1,0,0]=3 126 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|0,0,0]=2 129 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|1,0,0]=3 130 B7R0.2 CCC(O)CC(O)=O HMDB0000531 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,2,0,0,0,0|1,0,0]=3 132 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,0]=3 135 B7R0.2 OCC(O)CC(O)=O HMDB0000337 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.9 CC(=O)CC(C)(C)O HMDB0031511 [0,2,0,0,0,0|1,0,0]=3 140 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.9 CC(=O)C[N+](C)(C)C HMDB0012296 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.9 CC(C)(O)CC(O)=O HMDB0000754 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.9 C[N+](C)(C)CC([O-])=O HMDB0000043 [0,2,0,0,0,0|2,0,0]=4 144 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|1,0,0]=3 145 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,2,0,0,0,0|1,0,0]=3 147 B7R0.16 CC(O)C(C)C(O)=O HMDB0000354 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.16 C[C@@H](O)[C@@H](C)C(O)=O HMDB0000410 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.16 C[C@@H](O)[C@@H](O)C(O)=O HMDB0000498 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000351 [0,2,0,0,0,0|2,0,0]=4 151 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000642 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.16 C[C@@H](O)[C@H](O)C(O)=O HMDB0002453 [0,2,0,0,0,0|2,0,0]=4 153 B7R0.16 C[C@H](O)[C@H](N)C(O)=O HMDB0004041 [0,2,0,0,0,0|2,0,0]=4 154 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|0,0,1]=3 155 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,2,0,0,0,0|1,0,0]=3 156 B7R0.6 CC(C)/C=C\C(O)=O HMDB0031561 [0,2,0,0,0,0|1,0,0]=3 157 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,2,0,0,0,0|0,0,0]=2 160 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|2,0,0]=4 161 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|1,0,1]=4 162 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|0,0,0]=2 164 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|0,0,2]=4 165 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|0,0,1]=3 166 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|1,0,1]=4