Mol:FL5FAEGLS001
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 |
− | -2.1770 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1770 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1770 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1770 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6207 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6207 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0644 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0644 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0644 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0644 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6207 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6207 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5081 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5081 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0482 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0482 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0482 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0482 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5081 0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5081 0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5081 -1.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5081 -1.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6043 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6043 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1713 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1713 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7382 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7382 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7382 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7382 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1713 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1713 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6043 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6043 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6963 -1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6963 -1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7417 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7417 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3541 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3541 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0995 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0995 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8495 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8495 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2372 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2372 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4917 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4917 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0146 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0146 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7606 -0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7606 -0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8799 -0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8799 -0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6207 -1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6207 -1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0745 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0745 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3730 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3730 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5895 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5895 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3730 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3730 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3730 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3730 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1713 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1713 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3600 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3600 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0745 -1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0745 -1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3050 1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3050 1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0195 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0195 0.7912 0.0000 C 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 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 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 |
− | 3 28 1 0 0 0 0 | + | 3 28 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 |
− | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
− | 30 33 2 0 0 0 0 | + | 30 33 2 0 0 0 0 |
− | 1 31 1 0 0 0 0 | + | 1 31 1 0 0 0 0 |
− | 16 34 1 0 0 0 0 | + | 16 34 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 |
− | 15 37 1 0 0 0 0 | + | 15 37 1 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 35 36 | + | M SAL 1 2 35 36 |
− | M SBL 1 1 38 | + | M SBL 1 1 38 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 38 -4.7767 2.8557 | + | M SBV 1 38 -4.7767 2.8557 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 37 38 | + | M SAL 2 2 37 38 |
− | M SBL 2 1 40 | + | M SBL 2 1 40 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SBV 2 40 -4.7205 3.1567 | + | M SBV 2 40 -4.7205 3.1567 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAEGLS001 | + | ID FL5FAEGLS001 |
− | KNApSAcK_ID C00006073 | + | KNApSAcK_ID C00006073 |
− | NAME Tamarixetin 3-glucoside-7-sulfate;Quercetin 4'-methyl ether 3-glucoside-7-sulfate;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(sulfooxy)-4H-1-benzopyran-4-one | + | NAME Tamarixetin 3-glucoside-7-sulfate;Quercetin 4'-methyl ether 3-glucoside-7-sulfate;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(sulfooxy)-4H-1-benzopyran-4-one |
− | CAS_RN 156606-91-6 | + | CAS_RN 156606-91-6 |
− | FORMULA C22H22O15S | + | FORMULA C22H22O15S |
− | EXACTMASS 558.067940724 | + | EXACTMASS 558.067940724 |
− | AVERAGEMASS 558.4670800000001 | + | AVERAGEMASS 558.4670800000001 |
− | SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c(cc(c4)OS(O)(=O)=O)3)OC(O2)C(O)C(C(C(CO)2)O)O)OC | + | SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c(cc(c4)OS(O)(=O)=O)3)OC(O2)C(O)C(C(C(CO)2)O)O)OC |
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 -2.1770 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -1.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -1.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.7912 0.0000 C 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 3 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 1 31 1 0 0 0 0 16 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 15 37 1 0 0 0 0 37 38 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 35 36 M SBL 1 1 38 M SMT 1 CH2OH M SBV 1 38 -4.7767 2.8557 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 37 38 M SBL 2 1 40 M SMT 2 OCH3 M SBV 2 40 -4.7205 3.1567 S SKP 8 ID FL5FAEGLS001 KNApSAcK_ID C00006073 NAME Tamarixetin 3-glucoside-7-sulfate;Quercetin 4'-methyl ether 3-glucoside-7-sulfate;3-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(sulfooxy)-4H-1-benzopyran-4-one CAS_RN 156606-91-6 FORMULA C22H22O15S EXACTMASS 558.067940724 AVERAGEMASS 558.4670800000001 SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c(cc(c4)OS(O)(=O)=O)3)OC(O2)C(O)C(C(C(CO)2)O)O)OC M END