0 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.1 CCCC(=O)CC HMDB0000753 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.1 CCCC(=O)OC HMDB0033890 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.1 CCCC(=O)SC HMDB0031191 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.1 CCCC(O)CC HMDB0031493 [0,0,0,0,0,0|0,0,4]=4 5 B6R0.1 CCOC(=O)CC HMDB0030058 [0,0,0,0,0,0|1,0,1]=2 6 B6R0.1 CCOC(C)CC HMDB0031326 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.1 COC(=O)CSC HMDB0035646 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,0,0,0,0|0,0,0]=1 10 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,0,0,0,0|1,0,0]=2 11 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,0,0,0,0|1,0,0]=2 12 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,0,0,0,0|0,0,2]=3 13 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.1 CC(C)=CCO HMDB0030124 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CC(C)=CCS HMDB0031529 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CCCC(O)=O HMDB0000039 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.1 CCNC(C)=O HMDB0031215 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CCOC(C)=O HMDB0031217 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CCOC(N)=O HMDB0031219 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CCOC(O)=O HMDB0031232 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CCSC(C)=O HMDB0031190 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.1 CNCC(O)=O HMDB0000271 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 COCC(O)=O HMDB0041929 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 OC(=O)CC=O HMDB0011111 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.2 CC/C=C\CO HMDB0031604 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.2 CCCCC=O HMDB0031206 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.2 CCCCCC HMDB0029600 [1,0,0,0,0,0|0,0,3]=4 31 B5R0.2 CCCSSC HMDB0031872 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.2 CCSSCC HMDB0029572 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,0,0,0,0|0,0,0]=1 36 B5R0.3 CCC(=O)CO HMDB0031507 [1,0,0,0,0,0|1,0,1]=3 37 B5R0.3 CCC(=O)OC HMDB0030062 [1,0,0,0,0,0|1,0,0]=2 38 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,0,0,0,0|1,0,0]=2 39 B5R0.3 CCC(C)C=O HMDB0031526 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.3 CCC(O)C=C HMDB0031605 [1,0,0,0,0,0|0,0,2]=3 41 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.3 CNC(=O)NC HMDB0029198 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.3 COC(=O)OC HMDB0029580 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.3 OCC(=O)CO HMDB0001882 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,1,0,0,0,0|0,0,2]=3 46 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,1,0,0,0,0|1,0,1]=3 47 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,1,0,0,0,0|1,0,2]=4 49 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,1,0,0,0,0|1,0,2]=4 50 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,1,0,0,0,0|1,0,2]=4 51 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,1,0,0,0,0|0,0,1]=2 52 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,1,0,0,0,0|0,0,2]=3 53 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,1,0,0,0,0|0,0,2]=3 54 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,1,0,0,0,0|1,0,2]=4 55 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,1,0,0,0,0|0,0,2]=3 56 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,1,0,0,0,0|1,0,2]=4 57 B7R0.3 COC(=O)CCSC HMDB0034377 [0,1,0,0,0,0|1,0,2]=4 58 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,1,0,0,0,0|0,0,3]=4 59 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,1,0,0,0,0|0,0,0]=1 62 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,1,0,0,0,0|0,0,2]=3 63 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,1,0,0,0,0|0,0,2]=3 64 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,1,0,0,0,0|0,0,0]=1 65 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,1,0,0,0,0|1,0,1]=3 66 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,1,0,0,0,0|0,0,1]=2 67 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [0,1,0,0,0,0|1,0,2]=4 69 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,1,0,0|1,0,2]=4 70 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,1,0,0|1,1,1]=4 71 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,1,0,0|0,0,0]=1 72 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,0,0,1,0,0|1,0,2]=4 73 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,0,0,1,0,0|2,0,0]=3 74 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,0,1,0,0|1,0,1]=3 75 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,1,0,0|1,0,1]=3 76 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,0,0,1,0,0|0,0,2]=3 77 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,0,0,1,0,0|1,0,1]=3 78 B7R1.4 NC1CCOC1=O HMDB0029387 [0,0,0,1,0,0|2,0,1]=4 79 B7R1.4 NC1CCSC1=O HMDB0002287 [0,0,0,1,0,0|2,0,1]=4 80 B4R0.1 CC(=C)C=C HMDB0032344 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.1 CC(=O)C=O HMDB0001167 [2,0,0,0,0,0|1,0,0]=3 82 B4R0.1 CC(=O)CN HMDB0002134 [2,0,0,0,0,0|1,0,0]=3 83 B4R0.1 CC(=O)CO HMDB0006961 [2,0,0,0,0,0|1,0,0]=3 84 B4R0.1 CC(=O)CS HMDB0030025 [2,0,0,0,0,0|1,0,0]=3 85 B4R0.1 CC(=O)OO HMDB0031608 [2,0,0,0,0,0|2,0,0]=4 86 B4R0.1 CCC(C)=O HMDB0000474 [2,0,0,0,0,0|0,0,0]=2 87 B4R0.1 CCC(C)N HMDB0032179 [2,0,0,0,0,0|1,0,1]=4 88 B4R0.1 CCC(C)O HMDB0011469 [2,0,0,0,0,0|0,0,2]=4 89 B4R0.1 COC(C)=O HMDB0031523 [2,0,0,0,0,0|1,0,0]=3 90 B4R0.1 CSC(C)=O HMDB0031189 [2,0,0,0,0,0|1,0,0]=3 91 B4R0.1 NC(=O)C=C HMDB0004296 [2,0,0,0,0,0|1,0,0]=3 92 B4R0.1 NC(=O)C=C HMDB0032161 [2,0,0,0,0,0|1,0,0]=3 93 B4R0.1 NCC(O)=O HMDB0000123 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.1 OC(=O)C=C HMDB0031647 [2,0,0,0,0,0|1,0,0]=3 95 B4R0.1 OC(=O)C=O HMDB0000119 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.1 OC(=O)CCl HMDB0031331 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.1 OCC(O)=O HMDB0000115 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.2 C/C=C/SO HMDB0031636 [2,0,0,0,0,0|1,0,1]=4 99 B4R0.2 CCCC=O HMDB0003543 [2,0,0,0,0,0|0,0,2]=4 100 B4R0.2 CCCCC HMDB0029603 [2,0,0,0,0,0|0,0,2]=4 101 B4R0.2 CCNCC HMDB0041878 [2,0,0,0,0,0|1,0,1]=4 102 B4R0.2 CCOC=O HMDB0031229 [2,0,0,0,0,0|1,0,1]=4 103 B4R0.2 CCSCC HMDB0031666 [2,0,0,0,0,0|1,0,1]=4 104 B4R0.2 CSCC=C HMDB0031653 [2,0,0,0,0,0|1,0,1]=4 105 B4R0.2 CSCC=O HMDB0031718 [2,0,0,0,0,0|1,0,1]=4 106 B4R0.2 C[Se]CC=C HMDB0030878 [2,0,0,0,0,0|1,0,1]=4 107 B4R0.2 ClC/C=C/Cl HMDB0013592 [2,0,0,0,0,0|2,0,0]=4 108 B4R0.2 O=CCC=O HMDB0006112 [2,0,0,0,0,0|1,0,1]=4 109 B4R0.2 OCCC=C HMDB0031324 [2,0,0,0,0,0|1,0,1]=4 110 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [1,1,0,0,0,0|0,0,1]=3 111 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [1,1,0,0,0,0|1,0,0]=3 112 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [1,1,0,0,0,0|0,0,1]=3 113 B6R0.2 CC(=O)CC(O)=O HMDB0000060 [1,1,0,0,0,0|1,0,1]=4 114 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [1,1,0,0,0,0|1,0,0]=3 115 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [1,1,0,0,0,0|0,0,0]=2 116 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [1,1,0,0,0,0|1,0,0]=3 117 B6R0.2 CC(C)CC(C)=O HMDB0002939 [1,1,0,0,0,0|0,0,2]=4 118 B6R0.2 CC(C)OC(C)=O HMDB0031241 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.2 CC(S)CC(C)=O HMDB0032376 [1,1,0,0,0,0|0,0,2]=4 120 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [1,1,0,0,0,0|1,0,0]=3 121 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [1,1,0,0,0,0|1,0,0]=3 122 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [1,1,0,0,0,0|0,0,1]=3 124 B6R0.3 CCC(=O)C(O)=O HMDB0000005 [1,1,0,0,0,0|1,0,1]=4 125 B6R0.3 COC(=O)C(C)=C HMDB0032385 [1,1,0,0,0,0|2,0,0]=4 126 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [1,1,0,0,0,0|1,0,0]=3 127 B6R0.4 CCCCC(C)=O HMDB0005842 [1,1,0,0,0,0|0,0,2]=4 128 B6R0.4 CSCCC(C)=O HMDB0031316 [1,1,0,0,0,0|0,0,2]=4 129 B6R0.4 OC/C=C/C(O)=O HMDB0003381 [1,1,0,0,0,0|1,0,0]=3 130 B6R0.6 C/C=C\CCCO HMDB0031502 [1,1,0,0,0,0|0,0,1]=3 131 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,1,0,0,0,0|1,0,0]=3 132 B6R0.6 CC/C=C\CCO HMDB0030003 [1,1,0,0,0,0|0,0,1]=3 133 B6R0.6 CCC/C=C/CO HMDB0030952 [1,1,0,0,0,0|0,0,1]=3 134 B6R0.6 CCC=CCC=O HMDB0031497 [1,1,0,0,0,0|1,0,0]=3 135 B6R0.6 CCCC=CC=O HMDB0031496 [1,1,0,0,0,0|1,0,0]=3 136 B6R0.9 CCC(CC)C=O HMDB0031220 [1,1,0,0,0,0|0,0,2]=4 137 B8R0.2 CCC(=O)C(C)C(O)=O HMDB0000408 [0,2,0,0,0,0|1,0,1]=4 138 B8R0.5 CCCC(=O)CC(O)=O HMDB0010717 [0,2,0,0,0,0|1,0,1]=4 139 B8R0.5 CCCC(=O)OC(C)C HMDB0039619 [0,2,0,0,0,0|0,0,2]=4 140 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,2,0,0,0,0|0,0,1]=3 141 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,2,0,0,0,0|0,0,1]=3 142 B8R0.5 CCOC(=O)CC(C)C HMDB0030028 [0,2,0,0,0,0|0,0,2]=4 143 B8R0.5 CCOC(=O)CC(C)S HMDB0032271 [0,2,0,0,0,0|0,0,2]=4 144 B8R0.5 CCOC(=O)CC(O)=O HMDB0000576 [0,2,0,0,0,0|1,0,1]=4 145 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,2,0,0,0,0|0,0,1]=3 146 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,2,0,0,0,0|0,0,2]=4 147 B8R0.1 CCCC(=O)OCSC HMDB0038299 [0,2,0,0,0,0|0,0,2]=4 148 B8R0.1 CCCCC(=O)/C=C\C HMDB0031301 [0,2,0,0,0,0|0,0,0]=2 149 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,2,0,0,0,0|0,0,2]=4 150 B8R0.1 CCCCC(O)/C=C/C HMDB0031300 [0,2,0,0,0,0|0,0,2]=4 151 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,2,0,0,0,0|0,0,2]=4 152 B8R0.1 CCOC(=O)CCC=C HMDB0031603 [0,2,0,0,0,0|0,0,2]=4 153 B8R0.1 CCOC(=O)CCSC HMDB0040413 [0,2,0,0,0,0|0,0,2]=4 154 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,2,0,0,0,0|0,0,1]=3 155 B8R0.3 CCCC(=O)C(=O)CC HMDB0031477 [0,2,0,0,0,0|0,0,1]=3 156 B8R0.3 CCOC(=O)C(/C)=C/C HMDB0038962 [0,2,0,0,0,0|0,0,0]=2 157 B8R0.3 CCOC(=O)C(C)CC HMDB0033745 [0,2,0,0,0,0|0,0,2]=4 158 B8R0.6 CC/C=C/CC(=O)C=C HMDB0032447 [0,2,0,0,0,0|0,0,2]=4 159 B8R0.6 CC/C=C\CC(=O)OC HMDB0031504 [0,2,0,0,0,0|1,0,0]=3 160 B8R0.6 CCC/C=C/C(=O)CC HMDB0032451 [0,2,0,0,0,0|0,0,0]=2 161 B8R0.6 CCC/C=C/C(=O)OC HMDB0031500 [0,2,0,0,0,0|1,0,0]=3 162 B8R0.6 CCCCCC(=O)CC HMDB0031295 [0,2,0,0,0,0|0,0,2]=4 163 B8R0.6 CCCCOC(=O)CC HMDB0030052 [0,2,0,0,0,0|0,0,2]=4 164 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,2,0,0,0,0|1,0,0]=3 165 B8R0.8 CC(O)C(=O)NCCO HMDB0032356 [0,2,0,0,0,0|1,0,1]=4 166 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,2,0,0,0,0|0,0,2]=4 167 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,2,0,0,0,0|0,0,2]=4 168 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,2,0,0,0,0|1,0,1]=4 169 B8R0.9 CCC(=O)NCC(O)=O HMDB0000783 [0,2,0,0,0,0|1,0,1]=4 170 B8R0.9 COC(=O)/C=C\C(O)=O HMDB0033809 [0,2,0,0,0,0|1,0,1]=4 171 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,1,0,0|0,0,2]=4 172 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,1,0,0|1,0,1]=4 173 B6R1.2 O=C1CCCC1 HMDB0031407 [1,0,0,1,0,0|0,0,2]=4 174 B6R1.2 O=C1CCCN1 HMDB0002039 [1,0,0,1,0,0|1,0,1]=4 175 B6R1.2 O=C1CCCO1 HMDB0000549 [1,0,0,1,0,0|1,0,1]=4 176 B6R1.2 O=C1CCCS1 HMDB0031253 [1,0,0,1,0,0|1,0,1]=4 177 B6R1.2 O=C1CCOC1 HMDB0002523 [1,0,0,1,0,0|1,0,1]=4 178 B6R1.2 O=C1CCSC1 HMDB0031242 [1,0,0,1,0,0|1,0,1]=4 179 B6R1.2 O=C1CN=CN1 HMDB0004363 [1,0,0,1,0,0|2,0,0]=4 180 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,1,0,0|1,0,0]=3 181 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,1,0,0|0,0,1]=3 182 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,1,0,0|0,1,0]=3 183 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,1,0,0|1,0,0]=3 184 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,1,0,0|1,0,0]=3 185 B8R1.1 CCC1CCC(=O)O1 HMDB0003843 [0,1,0,1,0,0|0,0,2]=4 186 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,1,0,1,0,0|0,0,0]=2 187 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,1,0,1,0,0|0,0,2]=4 188 B8R1.4 O=C1CCNC(=O)N1 HMDB0000076 [0,1,0,1,0,0|2,0,0]=4 189 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,1,0,0|1,0,1]=4 190 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,1,0,0|0,0,0]=2 191 B8R1.18 CN1CC(=O)NC1=N HMDB0000562 [0,1,0,1,0,0|2,0,0]=4 192 B8R1.18 CN1CC(=O)NC1=O HMDB0003646 [0,1,0,1,0,0|2,0,0]=4 193 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,1,0,1,0,0|1,0,1]=4 194 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,1,0,1,0,0|1,0,1]=4 195 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,1,0,1,0,0|0,0,2]=4 196 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,1,0,0|0,0,2]=4 197 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,1,0,1,0,0|1,0,1]=4 198 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,1,0,1,0,0|0,0,1]=3 199 B8R1.50 CC1=C(O)C(=O)CO1 HMDB0031859 [0,1,0,1,0,0|1,0,0]=3 200 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,1,0,1,0,0|0,0,1]=3 201 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,1,0,0|2,0,0]=4 202 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,1,0,1,0,0|2,0,0]=4