0 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,0,0,0,0,0|0,0,4]=4 1 B9R0.2 CC(=O)NCCCCCN HMDB0002284 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.2 CC/C=C/CCOC(C)=O HMDB0032533 [0,0,0,0,0,0|0,0,2]=2 3 B9R0.2 CC/C=C\CCCC(O)=O HMDB0032207 [0,0,0,0,0,0|2,0,2]=4 4 B9R0.2 CCC/C=C/CCC(O)=O HMDB0039793 [0,0,0,0,0,0|2,0,2]=4 5 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [0,0,0,0,0,0|2,0,1]=3 6 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [0,0,0,0,0,0|2,0,1]=3 7 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [0,0,0,0,0,0|1,0,0]=1 8 B9R0.2 CCCCCCCC(C)O HMDB0033916 [0,0,0,0,0,0|1,0,2]=3 9 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [0,0,0,0,0,0|2,0,0]=2 10 B9R0.2 CCCCCCC[N+](O)=O HMDB0013811 [0,0,0,0,0,0|3,0,0]=3 11 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [0,0,0,0,0,0|0,0,0]=0 12 B9R0.2 NCCCCCNC(N)=N HMDB0031505 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.4 C(=O)C=CCCCCC HMDB0013809 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.4 CCCCCCCC=C HMDB0031270 [1,0,0,0,0,0|1,0,1]=3 16 B8R0.4 CCCCCCCC=O HMDB0001140 [1,0,0,0,0,0|1,0,0]=2 17 B8R0.4 CCCCCCCCC HMDB0029595 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.4 CCCCCCCCO HMDB0001183 [1,0,0,0,0,0|1,0,2]=4 19 B8R0.4 CCCCSCCCC HMDB0031660 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.7 CC(=O)NCCCC=O HMDB0004226 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.7 CC(=O)NCCCCN HMDB0002064 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.7 CC(=O)OCCCC=C HMDB0032460 [1,0,0,0,0,0|0,0,2]=3 23 B8R0.7 CC/C=C\CCC(O)=O HMDB0033793 [1,0,0,0,0,0|1,0,2]=4 24 B8R0.7 CCCC/C=C/C(O)=O HMDB0031484 [1,0,0,0,0,0|1,0,2]=4 25 B8R0.7 CCCCCCC(C)=O HMDB0031294 [1,0,0,0,0,0|0,0,0]=1 26 B8R0.7 CCCCCCC(C)C HMDB0031556 [1,0,0,0,0,0|1,0,1]=3 27 B8R0.7 CCCCCCC(C)O HMDB0034261 [1,0,0,0,0,0|0,0,2]=3 28 B8R0.7 CCCCCCC(O)=O HMDB0000666 [1,0,0,0,0,0|1,0,0]=2 29 B8R0.7 CCCCCC[N+](O)=O HMDB0013812 [1,0,0,0,0,0|2,0,0]=3 30 B8R0.7 CCCCOCC(O)=O HMDB0041844 [1,0,0,0,0,0|2,0,0]=3 31 B8R0.7 CSCCCOC(C)=O HMDB0031717 [1,0,0,0,0,0|1,0,0]=2 32 B8R0.7 OC(=O)CCCCC=O HMDB0012882 [1,0,0,0,0,0|2,0,1]=4 33 B8R0.7 OCCCCCC(O)=O HMDB0012843 [1,0,0,0,0,0|2,0,0]=3 34 B10R0.3 CC(CCO)CCCC(C)=C HMDB0037171 [0,1,0,0,0,0|3,0,0]=4 35 B10R0.3 C[C@@H](CCO)CCC=C(C)C HMDB0035093 [0,1,0,0,0,0|3,0,0]=4 36 B10R0.3 C[C@@H](CCO)CCC=C(C)C HMDB0035094 [0,1,0,0,0,0|3,0,0]=4 37 B10R0.4 CCCC/C=C/COC(C)=O HMDB0032307 [0,1,0,0,0,0|0,0,1]=2 38 B10R0.4 CCCCCC/C=C\C(O)=O HMDB0031271 [0,1,0,0,0,0|2,0,0]=3 39 B10R0.4 CCCCCCCCC(C)=O HMDB0031409 [0,1,0,0,0,0|1,0,0]=2 40 B10R0.4 CCCCCCCCC(O)=O HMDB0000847 [0,1,0,0,0,0|2,0,0]=3 41 B10R0.4 CCCCCCCOC(C)=O HMDB0031480 [0,1,0,0,0,0|0,0,0]=1 42 B10R0.4 NCCCNCCCC(O)=O HMDB0006009 [0,1,0,0,0,0|3,0,0]=4 43 B10R0.4 [NH3+]CCCCNCCC(O)=O HMDB0006078 [0,1,0,0,0,0|3,0,0]=4 44 B10R0.6 CCCCCC(=O)CC(C)=O HMDB0031263 [0,1,0,0,0,0|1,0,1]=3 45 B10R0.6 CCCCCC(=O)CC(O)=O HMDB0010721 [0,1,0,0,0,0|2,0,1]=4 46 B10R0.6 CCCCCC(=O)CC([O-])=O HMDB0039845 [0,1,0,0,0,0|2,0,1]=4 47 B10R0.6 CCCCCC(=O)OC(C)C HMDB0040430 [0,1,0,0,0,0|1,0,2]=4 48 B10R0.6 CCCCCC(O)CC(O)=O HMDB0001954 [0,1,0,0,0,0|2,0,0]=3 49 B10R0.6 [C@@H](O)(CCCCC)CC(O)=O HMDB0010722 [0,1,0,0,0,0|2,0,0]=3 50 B10R0.74 CCC/C=C/CCC(=O)OC HMDB0039794 [0,1,0,0,0,0|1,0,2]=4 51 B10R0.74 CCCCC/C=C/C(=O)OC HMDB0032413 [0,1,0,0,0,0|1,0,1]=3 52 B10R0.74 CCCCC/C=C\C(=O)OC HMDB0037496 [0,1,0,0,0,0|1,0,1]=3 53 B10R0.74 CCCCCC#CC(=O)OC HMDB0031302 [0,1,0,0,0,0|1,0,1]=3 54 B10R0.74 CCCCCCCC(=O)CC HMDB0032212 [0,1,0,0,0,0|1,0,0]=2 55 B10R0.74 CCCCCCCC(=O)OC HMDB0031291 [0,1,0,0,0,0|1,0,0]=2 56 B10R0.74 CCCCCCCC(=O)OO HMDB0032827 [0,1,0,0,0,0|2,0,0]=3 57 B10R0.74 CCCCCCCC(O)CC HMDB0031408 [0,1,0,0,0,0|1,0,2]=4 58 B10R0.75 CCCCCCC(=O)C(O)=O HMDB0013211 [0,1,0,0,0,0|2,0,0]=3 59 B10R0.75 CCCCCCC(N)C(O)=O HMDB0000991 [0,1,0,0,0,0|2,0,0]=3 60 B10R0.75 CCCCCCC(O)C(O)=O HMDB0000711 [0,1,0,0,0,0|2,0,0]=3 61 B10R0.75 CCCCCC[C@@H](O)C(O)=O HMDB0002264 [0,1,0,0,0,0|2,0,0]=3 62 B10R0.75 CNCCCC[C@H](N)C(O)=O HMDB0002038 [0,1,0,0,0,0|3,0,0]=4 63 B10R0.78 CCCCC(C)CCC(O)=O HMDB0031557 [0,1,0,0,0,0|2,0,0]=3 64 B10R0.97 CC(=O)NCCCCC(O)=O HMDB0012175 [0,1,0,0,0,0|2,0,1]=4 65 B10R0.97 CC(C)CCCCOC(C)=O HMDB0032406 [0,1,0,0,0,0|0,0,0]=1 66 B10R0.97 CC(O)CCCCCC(O)=O HMDB0000486 [0,1,0,0,0,0|2,0,0]=3 67 B10R1.10 CCCC1CCOC(C)S1 HMDB0031572 [0,0,0,1,0,0|0,1,1]=3 68 B10R1.18 CC(=O)CC1CCCCN1 HMDB0030325 [0,0,0,1,0,0|2,0,0]=3 69 B10R1.18 CC(=O)C[C@H]1CCCCN1 HMDB0030324 [0,0,0,1,0,0|2,0,0]=3 70 B10R1.18 CC(=O)OC1CCCCC1 HMDB0031352 [0,0,0,1,0,0|0,0,0]=1 71 B10R1.18 OC(=O)CC1CCCCC1 HMDB0031403 [0,0,0,1,0,0|2,0,0]=3 72 B10R1.66 CC(=O)OCC1CCCO1 HMDB0031176 [0,0,0,1,0,0|1,0,0]=2 73 B7R0.1 CC/C=C\CCC=O HMDB0031483 [2,0,0,0,0,0|0,0,2]=4 74 B7R0.1 CCCCCCC=C HMDB0032449 [2,0,0,0,0,0|0,0,1]=3 75 B7R0.1 CCCCCCC=O HMDB0031475 [2,0,0,0,0,0|0,0,0]=2 76 B7R0.1 CCCCCCCC HMDB0001485 [2,0,0,0,0,0|0,0,1]=3 77 B7R0.1 CCCCCCCO HMDB0031479 [2,0,0,0,0,0|0,0,2]=4 78 B7R0.1 CCCCCCCS HMDB0032304 [2,0,0,0,0,0|0,1,1]=4 79 B7R0.1 CCCCCCOC HMDB0032407 [2,0,0,0,0,0|0,0,0]=2 80 B7R0.1 CCCCCSSC HMDB0031161 [2,0,0,0,0,0|1,1,0]=4 81 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [2,0,0,0,0,0|0,0,2]=4 82 B7R0.4 CCCCCC(C)=O HMDB0003671 [2,0,0,0,0,0|0,0,0]=2 83 B7R0.4 CCCCCC(C)O HMDB0033908 [2,0,0,0,0,0|0,0,2]=4 84 B7R0.4 CCCCCC(C)S HMDB0032303 [2,0,0,0,0,0|0,1,1]=4 85 B7R0.4 CCCCCC(O)=O HMDB0000535 [2,0,0,0,0,0|1,0,0]=3 86 B7R0.4 CCCCNC(C)=O HMDB0031651 [2,0,0,0,0,0|1,0,0]=3 87 B7R0.4 CCCCOC(C)=O HMDB0031325 [2,0,0,0,0,0|0,0,0]=2 88 B7R0.4 NCCCCC(N)=O HMDB0012176 [2,0,0,0,0,0|2,0,0]=4 89 B7R0.4 NCCCCC(O)=O HMDB0003355 [2,0,0,0,0,0|2,0,0]=4 90 B9R0.5 CCCCCC(=O)OCC HMDB0040209 [1,1,0,0,0,0|0,0,2]=4 91 B9R0.18 CCCC[C@H](S)CCOC HMDB0032380 [1,1,0,0,0,0|2,0,0]=4 92 B9R0.45 CC/C=C\CCCCC=O HMDB0030958 [1,1,0,0,0,0|1,0,1]=4 93 B9R0.45 CC/C=C\CCCCCO HMDB0040581 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.45 CCCC/C=C/CCC=O HMDB0032535 [1,1,0,0,0,0|1,0,1]=4 95 B9R0.45 CCCCCC/C=C/CO HMDB0041498 [1,1,0,0,0,0|1,0,0]=3 96 B9R0.45 CCCCCC/C=C\C=O HMDB0031269 [1,1,0,0,0,0|1,0,0]=3 97 B9R0.45 CCCCCC/C=C\CO HMDB0041499 [1,1,0,0,0,0|1,0,0]=3 98 B9R0.45 CCCCCCCCCC HMDB0031450 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.45 CCCCCCCCCO HMDB0031265 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.45 NCCCNCCCC=O HMDB0012135 [1,1,0,0,0,0|2,0,0]=4 101 B9R0.46 CCCCCCC(=O)CC HMDB0031267 [1,1,0,0,0,0|1,0,1]=4 102 B9R0.46 CCCCCCC(=O)OC HMDB0031478 [1,1,0,0,0,0|2,0,0]=4 103 B9R0.46 CCCCCCC(C)C=O HMDB0031684 [1,1,0,0,0,0|1,0,0]=3 104 B9R0.46 CCCCCCC(O)C=C HMDB0034152 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.46 CCCCCCC(O)CC HMDB0031732 [1,1,0,0,0,0|1,0,1]=4 106 B9R0.1 CC(CO)CCCC(C)=C HMDB0037304 [1,1,0,0,0,0|2,0,0]=4 107 B9R0.4 NCCC[C@H](N)CC(O)=O HMDB0012114 [1,1,0,0,0,0|2,0,0]=4 108 B9R0.47 CCCCCC(=O)C(C)=O HMDB0031293 [1,1,0,0,0,0|0,0,1]=3 109 B9R0.47 CCCCCC(C)C(O)=O HMDB0031587 [1,1,0,0,0,0|1,0,0]=3 110 B9R0.47 CCCCCC(O)C(C)=O HMDB0032335 [1,1,0,0,0,0|0,0,0]=2 111 B9R0.47 CSCCCC(N)C(O)=O HMDB0030406 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.47 NCCCC[C@H](N)C(O)=O HMDB0003405 [1,1,0,0,0,0|2,0,0]=4 113 B9R0.55 CC(C)CCCCC(O)=O HMDB0031588 [1,1,0,0,0,0|1,0,0]=3 114 B11R0.6 CC(C)CCCC(C)OC(C)=O HMDB0032070 [0,2,0,0,0,0|0,0,0]=2 115 B11R0.6 CC(CCC=C(C)C)OC(C)=O HMDB0030031 [0,2,0,0,0,0|0,0,2]=4 116 B11R0.147 CCCCC(S)CCOC(C)=O HMDB0032372 [0,2,0,0,0,0|0,0,0]=2 117 B11R0.2 CCCCCCC(O)CC(O)=O HMDB0031513 [0,2,0,0,0,0|2,0,0]=4 118 B11R0.40 CCCCC/C=C\CC(=O)OC HMDB0029859 [0,2,0,0,0,0|1,0,1]=4 119 B11R0.40 CCCCCC/C=C\C(=O)OC HMDB0040194 [0,2,0,0,0,0|1,0,0]=3 120 B11R0.40 CCCCCCC#CC(=O)OC HMDB0031273 [0,2,0,0,0,0|1,0,0]=3 121 B11R0.40 CCCCCCCCC(=O)OC HMDB0031264 [0,2,0,0,0,0|1,0,0]=3 122 B11R0.46 CCCCCC(C)CCC(O)=O HMDB0034849 [0,2,0,0,0,0|2,0,0]=4 123 B11R0.148 CC/C=C\CCCCOC(C)=O HMDB0029358 [0,2,0,0,0,0|0,0,0]=2 124 B11R0.148 CCCC/C=C/CCCC(O)=O HMDB0039768 [0,2,0,0,0,0|2,0,0]=4 125 B11R0.148 CCCCC/C=C\CCC(O)=O HMDB0004980 [0,2,0,0,0,0|2,0,0]=4 126 B11R0.148 CCCCC/C=C\COC(C)=O HMDB0031297 [0,2,0,0,0,0|0,0,0]=2 127 B11R0.148 CCCCCC/C=C\CC(O)=O HMDB0031002 [0,2,0,0,0,0|2,0,0]=4 128 B11R0.148 CCCCCCC/C=C/C(O)=O HMDB0010726 [0,2,0,0,0,0|2,0,0]=4 129 B11R0.148 CCCCCCCCCC(O)=O HMDB0000511 [0,2,0,0,0,0|2,0,0]=4 130 B11R0.148 CCCCCCCCOC(C)=O HMDB0038602 [0,2,0,0,0,0|0,0,0]=2 131 B11R0.148 OC(=O)CCCCCCCC=C HMDB0031003 [0,2,0,0,0,0|2,0,0]=4 132 B11R0.176 CCOC(=O)CCCSC(C)=O HMDB0032259 [0,2,0,0,0,0|0,1,1]=4 133 B11R0.176 OC(=O)CCCCC(S)CCS HMDB0012210 [0,2,0,0,0,0|2,0,0]=4 134 B11R0.77 CCCCCC(OC(C)=O)C=C HMDB0032452 [0,2,0,0,0,0|0,0,0]=2 135 B11R0.4 CC/C=C\CCOC(=O)/C=C/C HMDB0032319 [0,2,0,0,0,0|0,0,2]=4 136 B11R0.4 CCC/C=C/COC(=O)CCC HMDB0034581 [0,2,0,0,0,0|0,0,2]=4 137 B11R0.4 CCCC(=O)OCC/C=C\CC HMDB0033377 [0,2,0,0,0,0|0,0,2]=4 138 B11R0.4 CCCCC/C=C\C(=O)OCC HMDB0037497 [0,2,0,0,0,0|1,0,1]=4 139 B11R0.4 CCCCCC/C=C(/C)CCO HMDB0031064 [0,2,0,0,0,0|1,0,1]=4 140 B11R0.4 CCCCCCCC(=O)OCC HMDB0040195 [0,2,0,0,0,0|1,0,0]=3 141 B11R0.4 CCCCCCOC(=O)/C=C\C HMDB0036211 [0,2,0,0,0,0|0,0,0]=2 142 B11R0.4 CCCCCCOC(=O)CCC HMDB0033620 [0,2,0,0,0,0|0,0,0]=2 143 B11R0.164 CCCCC(CC)CCC(O)=O HMDB0036136 [0,2,0,0,0,0|2,0,0]=4 144 B9R1.8 O=COC1CCCCC1 HMDB0031351 [1,0,0,1,0,0|0,0,0]=2 145 B9R1.6 CC(=O)C1=NCCCC1 HMDB0030345 [1,0,0,1,0,0|1,0,1]=4 146 B9R1.6 OC(=O)C1CCCCC1 HMDB0031342 [1,0,0,1,0,0|1,0,0]=3 147 B9R1.6 OC(=O)C1CCCCN1 HMDB0000070 [1,0,0,1,0,0|2,0,0]=4 148 B9R1.6 OC(=O)[C@@H]1CCCCN1 HMDB0000716 [1,0,0,1,0,0|2,0,0]=4 149 B9R1.6 OC(=O)[C@H]1CCCCN1 HMDB0005960 [1,0,0,1,0,0|2,0,0]=4 150 B9R1.7 CCOC1CCC(=O)O1 HMDB0031214 [1,0,0,1,0,0|2,0,0]=4 151 B9R1.13 OC(=O)CC1CCCN1 HMDB0029444 [1,0,0,1,0,0|2,0,0]=4 152 B11R1.24 CCCCC1CCCC(=O)O1 HMDB0031514 [0,1,0,1,0,0|2,0,0]=4 153 B11R1.27 CCCCCC1CCC(=O)O1 HMDB0031531 [0,1,0,1,0,0|0,0,0]=2 154 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,1,0,1,0,0|0,0,1]=3 155 B11R1.86 CN1CCCCC1CC(C)=O HMDB0030326 [0,1,0,1,0,0|1,0,0]=3 156 B11R1.34 CCCC1CC(C)=CC(=O)C1 HMDB0031854 [0,1,0,1,0,0|1,0,1]=4 157 B11R1.20 OC1CCC(CC(O)=O)CC1 HMDB0000451 [0,1,0,1,0,0|2,0,0]=4 158 B11R1.20 O[C@H]1CC[C@H](CC(O)=O)CC1 HMDB0000909 [0,1,0,1,0,0|2,0,0]=4 159 B11R1.25 CCC(=O)OCC1CCCO1 HMDB0031177 [0,1,0,1,0,0|1,0,0]=3 160 B11R2.678 O=C1CC2CCCC(C1)N2 HMDB0029613 [0,0,0,2,0,0|2,0,0]=4