Mol:FL5FACGL0054
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
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− | 0.9041 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9041 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5730 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5730 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1729 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1729 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 23 22 1 1 0 0 0 | + | 23 22 1 1 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 |
− | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
− | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
− | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
− | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
− | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
− | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
− | 22 31 1 0 0 0 0 | + | 22 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 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
− | 16 36 1 0 0 0 0 | + | 16 36 1 0 0 0 0 |
− | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FACGL0054 | + | ID FL5FACGL0054 |
− | KNApSAcK_ID C00005956 | + | KNApSAcK_ID C00005956 |
− | NAME Quercetin 3-(6''-malonylglucoside) | + | NAME Quercetin 3-(6''-malonylglucoside) |
− | CAS_RN 96862-01-0 | + | CAS_RN 96862-01-0 |
− | FORMULA C24H22O15 | + | FORMULA C24H22O15 |
− | EXACTMASS 550.095870034 | + | EXACTMASS 550.095870034 |
− | AVERAGEMASS 550.42248 | + | AVERAGEMASS 550.42248 |
− | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(C2=O)=C(c(c4)cc(c(c4)O)O)Oc(c3)c2c(O)cc3O | + | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(C2=O)=C(c(c4)cc(c(c4)O)O)Oc(c3)c2c(O)cc3O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -3.7647 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 1.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -0.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -1.3099 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 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 16 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 S SKP 8 ID FL5FACGL0054 KNApSAcK_ID C00005956 NAME Quercetin 3-(6''-malonylglucoside) CAS_RN 96862-01-0 FORMULA C24H22O15 EXACTMASS 550.095870034 AVERAGEMASS 550.42248 SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(C2=O)=C(c(c4)cc(c(c4)O)O)Oc(c3)c2c(O)cc3O M END