Mol:FL5FACNSS006
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
− | -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7285 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7285 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
− | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
− | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
− | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
− | 1 24 1 0 0 0 0 | + | 1 24 1 0 0 0 0 |
− | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
− | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
− | 15 25 1 0 0 0 0 | + | 15 25 1 0 0 0 0 |
− | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FACNSS006 | + | ID FL5FACNSS006 |
− | KNApSAcK_ID C00004961 | + | KNApSAcK_ID C00004961 |
− | NAME Quercetin 3,4'-di-O-sulfate | + | NAME Quercetin 3,4'-di-O-sulfate |
− | CAS_RN 71368-04-2 | + | CAS_RN 71368-04-2 |
− | FORMULA C15H10O13S2 | + | FORMULA C15H10O13S2 |
− | EXACTMASS 461.956281786 | + | EXACTMASS 461.956281786 |
− | AVERAGEMASS 462.3641 | + | AVERAGEMASS 462.3641 |
− | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O | + | SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 1.7816 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 3 18 1 0 0 0 0 8 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 24 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 S SKP 8 ID FL5FACNSS006 KNApSAcK_ID C00004961 NAME Quercetin 3,4'-di-O-sulfate CAS_RN 71368-04-2 FORMULA C15H10O13S2 EXACTMASS 461.956281786 AVERAGEMASS 462.3641 SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(c2)OS(O)(=O)=O M END