Mol:FLIAAAGS0008
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 3.2205 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
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− | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
− | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
− | 11 29 1 0 0 0 0 | + | 11 29 1 0 0 0 0 |
− | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
− | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
− | 32 37 2 0 0 0 0 | + | 32 37 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIAAAGS0008 | + | ID FLIAAAGS0008 |
− | KNApSAcK_ID C00010110 | + | KNApSAcK_ID C00010110 |
− | NAME Genistein 7-O-glucoside-6''-malonate | + | NAME Genistein 7-O-glucoside-6''-malonate |
− | CAS_RN 51011-05-3 | + | CAS_RN 51011-05-3 |
− | FORMULA C24H22O13 | + | FORMULA C24H22O13 |
− | EXACTMASS 518.10604079 | + | EXACTMASS 518.10604079 |
− | AVERAGEMASS 518.42368 | + | AVERAGEMASS 518.42368 |
− | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(C(c(c3)ccc(c3)O)=C2)=O)c1O | + | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(C(c(c3)ccc(c3)O)=C2)=O)c1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -1.2808 0.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -1.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -0.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5782 -0.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 -1.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 1.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 1.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 22 1 1 0 0 0 0 11 29 1 0 0 0 0 16 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 32 37 2 0 0 0 0 S SKP 8 ID FLIAAAGS0008 KNApSAcK_ID C00010110 NAME Genistein 7-O-glucoside-6''-malonate CAS_RN 51011-05-3 FORMULA C24H22O13 EXACTMASS 518.10604079 AVERAGEMASS 518.42368 SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(C(c(c3)ccc(c3)O)=C2)=O)c1O M END