0 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.7 CCOC(=O)CCS HMDB0040410 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.7 CCOC(C)OCC HMDB0031644 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.7 CCSC(C)SSC HMDB0033057 [0,0,0,0,0,0|2,1,1]=4 7 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.1 CCC(=O)CSC HMDB0037193 [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|1,0,2]=4 12 B6R0.1 CCOC(=O)C=C HMDB0033978 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.1 CCOC(=O)CC HMDB0030058 [1,0,0,0,0,0|0,0,0]=1 14 B6R0.1 CCOC(C)CC HMDB0031326 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.1 COC(=O)CSC HMDB0035646 [1,0,0,0,0,0|0,0,0]=1 16 B6R0.1 CSC/C(C)=C/C HMDB0032411 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.1 CSS(=O)/C=C\C HMDB0032746 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.6 CCC/C=C/CO HMDB0030952 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.6 CCC=CCC=O HMDB0031497 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.6 CCCCCCC HMDB0031447 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.6 CCCCCSS HMDB0031160 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.6 CCCSCCC HMDB0031431 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.6 CCCSSCC HMDB0033053 [1,0,0,0,0,0|2,1,0]=4 26 B6R0.6 CCCSSSC HMDB0031871 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.6 CCSSCSC HMDB0033047 [1,0,0,0,0,0|1,1,0]=3 28 B6R0.6 CSCCCCO HMDB0041562 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 CSCSCSC HMDB0032547 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,1,0,0,0,0|1,0,2]=4 31 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.1 CCCC(=O)OCSC HMDB0038299 [0,1,0,0,0,0|1,0,0]=2 33 B8R0.1 CCCCC(=O)/C=C\C HMDB0031301 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.1 CCCSS(=O)CCC HMDB0034394 [0,1,0,0,0,0|2,1,0]=4 37 B8R0.1 CCOC(=O)CCC=C HMDB0031603 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.1 CCOC(=O)CCSC HMDB0040413 [0,1,0,0,0,0|0,0,0]=1 39 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,1,0,0,0,0|1,1,0]=3 40 B8R0.3 CCC(C)C(=O)/C=C\C HMDB0035242 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.3 CCCC(=O)C(=O)CC HMDB0031477 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.3 CCOC(=O)C(/C)=C/C HMDB0038962 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.3 CCOC(=O)C(C)CC HMDB0033745 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.5 CCCC(=O)OC(C)C HMDB0039619 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.5 CCOC(=O)CC(C)C HMDB0030028 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.5 CCOC(=O)CC(C)O HMDB0040409 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.5 CCOC(=O)CC(C)S HMDB0032271 [0,1,0,0,0,0|1,0,0]=2 50 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.4 CC1CCCC(=O)C1 HMDB0033667 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,0,0,1,0,0|1,0,2]=4 53 B8R1.11 CCC1SCCC1=O HMDB0040238 [0,0,0,1,0,0|3,0,0]=4 54 B5R0.1 C/C=C/C(O)=O HMDB0010720 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 C/C=C\C(O)=O HMDB0034439 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 CC(=O)CC=C HMDB0031606 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CC(=O)CCS HMDB0041015 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.1 CC(=O)OC=C HMDB0031209 [2,0,0,0,0,0|0,0,2]=4 59 B5R0.1 CCCC(C)=O HMDB0034235 [2,0,0,0,0,0|1,0,0]=3 60 B5R0.1 CCCC(N)=O HMDB0033870 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 CCCC(O)=O HMDB0000039 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.1 CCNC(C)=O HMDB0031215 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.1 CCOC(C)=O HMDB0031217 [2,0,0,0,0,0|0,0,0]=2 64 B5R0.1 CCOC(N)=O HMDB0031219 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.1 CCOC(O)=O HMDB0031232 [2,0,0,0,0,0|0,1,0]=3 66 B5R0.1 CCSC(C)=O HMDB0031190 [2,0,0,0,0,0|0,1,0]=3 67 B5R0.1 CSCC(C)=O HMDB0040170 [2,0,0,0,0,0|0,0,0]=2 68 B5R0.1 OC(=O)CCI HMDB0031252 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 OC(=O)CCS HMDB0041604 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.2 CC/C=C/SC HMDB0038892 [2,0,0,0,0,0|0,0,1]=3 71 B5R0.2 CC/C=C\CO HMDB0031604 [2,0,0,0,0,0|1,1,0]=4 72 B5R0.2 CCCCCC HMDB0029600 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 CCCCCS HMDB0032457 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 CCCSSC HMDB0031872 [2,0,0,0,0,0|1,0,1]=4 75 B5R0.2 CCOCCO HMDB0031213 [2,0,0,0,0,0|0,1,1]=4 76 B5R0.2 CCSSCC HMDB0029572 [2,0,0,0,0,0|1,1,0]=4 77 B5R0.2 CCSSSC HMDB0038891 [2,0,0,0,0,0|1,1,0]=4 78 B5R0.2 CSCCCO HMDB0031716 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.2 CSCCSC HMDB0031708 [2,0,0,0,0,0|0,1,1]=4 80 B5R0.2 CSCSSC HMDB0031875 [2,0,0,0,0,0|1,1,0]=4 81 B5R0.2 CSS/C=C\C HMDB0041391 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.3 BrCC(=O)CI HMDB0040190 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.3 CC/C(C)=C/S HMDB0040347 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.3 CCC(=O)C=C HMDB0031607 [2,0,0,0,0,0|0,0,2]=4 85 B5R0.3 CCC(=O)CO HMDB0031507 [2,0,0,0,0,0|0,1,0]=3 86 B5R0.3 CCC(=O)OC HMDB0030062 [2,0,0,0,0,0|0,0,0]=2 87 B5R0.3 CCC(=O)SC HMDB0031192 [2,0,0,0,0,0|0,0,0]=2 88 B5R0.3 CCC(C)CS HMDB0035418 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.3 CCC(S)CS HMDB0041492 [2,0,0,0,0,0|0,1,1]=4 90 B5R0.3 COC(=O)C=C HMDB0033977 [2,0,0,0,0,0|0,0,2]=4 91 B5R0.3 COC(=O)OC HMDB0029580 [2,0,0,0,0,0|0,1,0]=3 92 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [1,1,0,0,0,0|0,0,0]=2 93 B7R0.2 COC(=O)CC(C)C HMDB0030027 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.2 COC(=O)CC(C)O HMDB0041603 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.2 COC(=O)CC(C)S HMDB0032409 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.2 CSC(=O)CC(C)C HMDB0039843 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.3 CCC(=O)OCC=C HMDB0029487 [1,1,0,0,0,0|0,0,1]=3 98 B7R0.3 CCC(=O)SCC=C HMDB0037493 [1,1,0,0,0,0|0,1,1]=4 99 B7R0.3 CCCCC(=O)CC HMDB0031482 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.3 CCCCC(=O)OC HMDB0031207 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.3 CCCOC(=O)CC HMDB0030059 [1,1,0,0,0,0|0,0,0]=2 102 B7R0.3 COC(=O)CCC=C HMDB0040328 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.3 COC(=O)CCSC HMDB0034377 [1,1,0,0,0,0|0,0,0]=2 104 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [1,1,0,0,0,0|0,0,0]=2 106 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [1,1,0,0,0,0|0,0,0]=2 107 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [1,1,0,0,0,0|0,0,0]=2 108 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [1,1,0,0,0,0|0,0,2]=4 109 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [1,1,0,0,0,0|1,0,0]=3 111 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [1,1,0,0,0,0|0,0,1]=3 112 B7R0.1 CC/C=C\CCCO HMDB0031405 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.1 CCCCCSSC HMDB0031161 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.1 CCCCOCCO HMDB0031327 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.1 CCSCSSCC HMDB0033056 [1,1,0,0,0,0|1,1,0]=4 116 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [1,1,0,0,0,0|2,0,0]=4 117 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [1,1,0,0,0,0|2,0,0]=4 118 B7R0.4 CSS/C=C/C(C)C HMDB0038890 [1,1,0,0,0,0|2,0,0]=4 119 B9R0.4 CC(C)CC(=O)OCC=C HMDB0038036 [0,2,0,0,0,0|1,0,1]=4 120 B9R0.4 CCCOC(=O)CC(C)C HMDB0032047 [0,2,0,0,0,0|1,0,0]=3 121 B9R0.5 CCC/C=C/C(=O)OCC HMDB0032268 [0,2,0,0,0,0|1,0,0]=3 122 B9R0.5 CCCCCC(=O)CCC HMDB0031268 [0,2,0,0,0,0|2,0,0]=4 123 B9R0.5 CCCCCC(=O)OCC HMDB0040209 [0,2,0,0,0,0|1,0,0]=3 124 B9R0.5 CCCCOC(=O)CCC HMDB0039620 [0,2,0,0,0,0|1,0,0]=3 125 B9R0.5 CCOC(=O)/C=C/C=C/C HMDB0040463 [0,2,0,0,0,0|1,0,1]=4 126 B9R0.5 CCOC(=O)C/C=C\CC HMDB0032266 [0,2,0,0,0,0|1,0,0]=3 127 B9R0.5 CCOC(=O)CCCC=C HMDB0032267 [0,2,0,0,0,0|1,0,0]=3 128 B9R0.5 CCOC(=O)CCCSC HMDB0037620 [0,2,0,0,0,0|0,0,0]=2 129 B9R0.8 CCC(C)C(=O)SCSC HMDB0031714 [0,2,0,0,0,0|1,0,0]=3 130 B9R0.18 CCCCC(=O)OCC=C HMDB0032164 [0,2,0,0,0,0|1,0,1]=4 131 B9R0.18 CCCCC(=O)OCCC HMDB0040296 [0,2,0,0,0,0|1,0,0]=3 132 B9R0.34 CCOC(=O)CC(C)CC HMDB0034234 [0,2,0,0,0,0|1,0,0]=3 133 B9R0.34 CCOC(=O)CC(C)SC HMDB0038084 [0,2,0,0,0,0|0,0,0]=2 134 B9R0.35 CCCC(C)C(=O)OCC HMDB0031579 [0,2,0,0,0,0|1,0,0]=3 135 B9R0.35 CCCC(O)C(=O)CCC HMDB0035457 [0,2,0,0,0,0|2,0,0]=4 136 B9R0.35 CCOC(=O)C(/C)=C/CC HMDB0032278 [0,2,0,0,0,0|1,0,1]=4 137 B9R0.35 CCOC(=O)C(C)/C=C\C HMDB0037622 [0,2,0,0,0,0|1,0,0]=3 138 B9R0.35 CCOC(=O)C(C)C=C=C HMDB0037196 [0,2,0,0,0,0|1,0,1]=4 139 B9R0.35 CCOC(=O)C(C)CC=C HMDB0029761 [0,2,0,0,0,0|1,0,1]=4 140 B9R0.35 CCOC(=O)C(C)SSC HMDB0038896 [0,2,0,0,0,0|0,0,0]=2 141 B9R0.48 C/C=C\C(=O)OCC(C)C HMDB0036212 [0,2,0,0,0,0|1,0,1]=4 142 B9R0.48 CCCC(=O)OCC(C)=C HMDB0036236 [0,2,0,0,0,0|1,0,0]=3 143 B9R0.48 CCCC(=O)OCC(C)C HMDB0034161 [0,2,0,0,0,0|1,0,0]=3 144 B9R0.48 CCOC(=O)CCC(C)=O HMDB0040433 [0,2,0,0,0,0|1,0,0]=3 145 B9R0.48 CCOC(=O)CCC(C)C HMDB0032272 [0,2,0,0,0,0|1,0,0]=3 146 B9R0.19 CCOC(=O)C(C)(O)CC HMDB0032269 [0,2,0,0,0,0|1,0,0]=3 147 B9R0.23 C/C=C(/C)C(=O)OC(C)C HMDB0037624 [0,2,0,0,0,0|1,0,1]=4 148 B9R0.23 CCC(C)C(=O)OC(C)C HMDB0039217 [0,2,0,0,0,0|1,0,0]=3 149 B9R0.37 CCOC(=O)C(CC)CC HMDB0040298 [0,2,0,0,0,0|1,0,0]=3 150 B9R0.53 CC(C)CC(=O)CC(C)C HMDB0031417 [0,2,0,0,0,0|2,0,0]=4 151 B9R0.53 CC(C)CC(=O)OC(C)C HMDB0032046 [0,2,0,0,0,0|1,0,0]=3 152 B9R0.15 CCC/C(=C\CC)C(O)=O HMDB0013902 [0,2,0,0,0,0|2,0,0]=4 153 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,0,0,1,0,0|1,0,1]=4 154 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [1,0,0,1,0,0|0,0,0]=2 155 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [1,0,0,1,0,0|0,1,0]=3 156 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,0,0,1,0,0|0,0,2]=4 157 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [1,0,0,1,0,0|2,0,0]=4 158 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [1,0,0,1,0,0|1,0,1]=4 159 B7R1.3 CC1OCCCS1 HMDB0039826 [1,0,0,1,0,0|1,0,1]=4 160 B7R1.3 O=C1CCC=CO1 HMDB0040145 [1,0,0,1,0,0|0,0,2]=4 161 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [1,0,0,1,0,0|1,0,1]=4 162 B7R1.4 CC1CCOC1=O HMDB0035143 [1,0,0,1,0,0|0,0,0]=2 163 B7R1.4 CC1OCCC1=O HMDB0031178 [1,0,0,1,0,0|2,0,0]=4 164 B7R1.4 CC1OCCC1S HMDB0036138 [1,0,0,1,0,0|1,0,1]=4 165 B7R1.4 CC1SCCC1=O HMDB0038556 [1,0,0,1,0,0|2,0,0]=4 166 B7R1.4 NC1CCOC1=O HMDB0029387 [1,0,0,1,0,0|1,0,0]=3 167 B7R1.4 SC1COCC1=O HMDB0039786 [1,0,0,1,0,0|1,1,0]=4 168 B9R1.2 COC1=CC(=O)OCC1 HMDB0033517 [0,1,0,1,0,0|0,1,1]=4 169 B9R1.22 OCC1OC(=O)CC1O HMDB0033958 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.48 O=C1CCCCC(=O)O1 HMDB0040732 [0,1,0,1,0,0|1,0,1]=4 171 B9R1.69 CC1CCC(=O)OC1C HMDB0031174 [0,1,0,1,0,0|1,0,0]=3 172 B9R1.69 CC1OC(=O)C=CC1O HMDB0031303 [0,1,0,1,0,0|1,0,1]=4 173 B9R1.3 CC1CCCC(=O)C1=O HMDB0034080 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.37 CC1CC(=O)C(=O)C1C HMDB0037026 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.37 CC1OC(=O)C(O)=C1C HMDB0031306 [0,1,0,1,0,0|1,0,1]=4 176 B9R1.132 CCC1CCC(=O)C1=O HMDB0031222 [0,1,0,1,0,0|2,0,0]=4 177 B9R1.34 CC1CC(O)CC(=O)O1 HMDB0033302 [0,1,0,1,0,0|1,0,0]=3