0 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CC(C)CCN HMDB0031659 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 CC(C)CCO HMDB0006007 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 CC(O)CCO HMDB0031320 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.1 CN(C)CCO HMDB0032231 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|0,0,2]=3 16 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 NC(=O)C=C HMDB0004296 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|0,0,2]=3 39 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 CSSSC HMDB0013780 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.2 CS[Se]SC HMDB0030876 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|2,0,0]=3 55 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,2]=4 57 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|0,0,3]=4 59 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|0,0,3]=4 60 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|0,0,3]=4 61 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|1,0,2]=4 64 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,1,0,0,0,0|0,0,3]=4 65 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,1,0,0,0,0|0,0,1]=2 69 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,1,0,0,0,0|1,0,1]=3 70 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,0,0,0,0|0,0,1]=2 71 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,1,0,0,0,0|1,0,1]=3 74 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.2 CC(O)CC(O)=O HMDB0000357 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,0,0,0,0|1,0,1]=3 77 B6R0.2 CN(C)CC(O)=O HMDB0000092 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.2 C[C@@H](O)CC(O)=O HMDB0000011 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.2 C[C@H](O)CC(O)=O HMDB0000442 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,2]=4 83 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|0,0,1]=2 84 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|1,0,2]=4 85 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|1,0,0]=2 86 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,1,0,0,0,0|0,0,1]=2 87 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,1,0,0,0,0|1,0,2]=4 89 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.4 OC/C=C/C(O)=O HMDB0003381 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.5 CCC[N+](C)(C)C HMDB0006509 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.5 C[N+](C)(C)CC=O HMDB0001252 [0,1,0,0,0,0|2,0,1]=4 94 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|1,0,2]=4 95 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|0,0,0]=1 96 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|0,0,2]=3 97 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|2,0,1]=4 98 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|2,0,1]=4 99 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|2,0,0]=4 100 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|2,0,0]=4 101 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|1,0,1]=4 103 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,0]=3 104 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|2,0,0]=4 105 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 107 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|2,0,0]=4 108 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|2,0,0]=4 109 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|1,0,0]=3 111 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|2,0,0]=4 112 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|1,0,0]=3 113 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|1,0,1]=4 114 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|1,0,0]=3 115 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|1,0,0]=3 116 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|2,0,0]=4 117 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|2,0,0]=4 118 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|1,0,0]=3 119 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,2]=4 121 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|0,0,1]=3 124 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,0,1]=3 125 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.3 OCC(O)C=O HMDB0001051 [1,1,0,0,0,0|2,0,0]=4 129 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|1,0,0]=3 130 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,2]=4 131 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.5 CC(O)C(C)O HMDB0003156 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|0,0,1]=3 141 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|0,0,0]=2 142 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|0,0,2]=4 144 B5R0.2 CCCCCO HMDB0013036 [1,1,0,0,0,0|0,0,2]=4 145 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|0,0,2]=4 146 B5R0.2 CCCSSC HMDB0031872 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.2 CCSSCC HMDB0029572 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 CSCSSC HMDB0031875 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|1,0,0]=3 154 B5R0.2 NCCCC=O HMDB0001080 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|0,0,1]=3 157 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|0,0,1]=3 158 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,2,0,0,0,0|0,0,1]=3 160 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,2,0,0,0,0|1,0,1]=4 161 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|0,0,1]=3 163 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|0,0,1]=3 165 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|0,0,1]=3 166 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|0,0,2]=4 169 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|1,0,1]=4 172 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|1,0,0]=3 173 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|0,0,2]=4 174 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|0,0,2]=4 175 B7R0.9 CC(=O)CC(C)(C)O HMDB0031511 [0,2,0,0,0,0|0,0,1]=3 176 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,2,0,0,0,0|0,0,1]=3 177 B7R0.9 CC(=O)C[N+](C)(C)C HMDB0012296 [0,2,0,0,0,0|1,0,1]=4 178 B7R0.9 CC(C)(O)CC(O)=O HMDB0000754 [0,2,0,0,0,0|1,0,1]=4 179 B7R0.9 CC(O)CC(C)(C)S HMDB0032375 [0,2,0,0,0,0|0,0,2]=4 180 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|0,0,0]=2 181 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,2,0,0,0,0|0,0,1]=3 182 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|1,0,1]=4 185 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.4 CCCNCC(C)C HMDB0031244 [0,2,0,0,0,0|0,0,2]=4 188 B7R0.4 CSSCCC(C)C HMDB0032408 [0,2,0,0,0,0|0,0,2]=4 189 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,2,0,0,0,0|0,0,0]=2 190 B7R0.6 CC(C)/C=C\C(O)=O HMDB0031561 [0,2,0,0,0,0|0,0,1]=3 191 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,2,0,0,0,0|0,0,1]=3 192 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|1,0,1]=4 193 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,2,0,0,0,0|0,0,1]=3 194 B7R0.6 CC(C)SSC(C)C HMDB0029578 [0,2,0,0,0,0|1,0,1]=4 195 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|1,0,0]=3 196 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|1,0,1]=4 197 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|1,0,1]=4 198 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,0,1]=3 199 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|1,0,1]=4 200 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|1,0,1]=4 201 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|1,0,1]=4 202 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|0,0,1]=3 203 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|0,0,1]=3 204 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|0,0,2]=4 205 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|1,0,1]=4 206 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|2,0,0]=4 207 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,1,0,0|2,0,0]=4