Mol:FL5FDCGSS001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
− | 2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
− | 12 7 2 0 0 0 0 | + | 12 7 2 0 0 0 0 |
− | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
− | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
− | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
− | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
− | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
− | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
− | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
− | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
− | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
− | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
− | 27 20 1 0 0 0 0 | + | 27 20 1 0 0 0 0 |
− | 22 35 1 0 0 0 0 | + | 22 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
− | 35 38 2 0 0 0 0 | + | 35 38 2 0 0 0 0 |
− | 22 6 1 0 0 0 0 | + | 22 6 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FDCGSS001 | + | ID FL5FDCGSS001 |
− | KNApSAcK_ID C00013903 | + | KNApSAcK_ID C00013903 |
− | NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate | + | NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C22H22O15S | + | FORMULA C22H22O15S |
− | EXACTMASS 558.067940724 | + | EXACTMASS 558.067940724 |
− | AVERAGEMASS 558.4670800000001 | + | AVERAGEMASS 558.4670800000001 |
− | SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(O)c1 | + | SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 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 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 19 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 20 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 2 0 0 0 0 22 6 1 0 0 0 0 S SKP 8 ID FL5FDCGSS001 KNApSAcK_ID C00013903 NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate CAS_RN - FORMULA C22H22O15S EXACTMASS 558.067940724 AVERAGEMASS 558.4670800000001 SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(O)c1 M END