Mol:FL3FFCGS0018
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
− | 0.3171 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3171 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3171 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3171 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7682 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7682 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2192 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2192 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2192 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2192 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7682 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7682 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6703 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6703 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1214 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1214 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1214 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1214 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6703 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6703 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8420 -0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8420 -0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5723 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5723 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0320 0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0320 0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4917 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4917 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4917 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4917 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0320 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0320 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5723 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5723 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7682 -0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7682 -0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1441 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1441 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9514 1.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9514 1.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9144 0.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9144 0.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.3987 0.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3987 0.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.6562 0.3582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6562 0.3582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.9398 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9398 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.4604 0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4604 0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2189 0.6144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2189 0.6144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.4909 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4909 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2025 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2025 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2308 -0.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2308 -0.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9514 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9514 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1619 -1.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1619 -1.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.6462 -1.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6462 -1.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9037 -1.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9037 -1.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.1873 -1.4697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1873 -1.4697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.7079 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7079 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4664 -1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4664 -1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.2714 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2714 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4783 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4783 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0320 2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0320 2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7867 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7867 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8279 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8279 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8999 2.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8999 2.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6576 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6576 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6142 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6142 -0.1473 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 |
− | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 16 39 1 0 0 0 0 | + | 16 39 1 0 0 0 0 |
− | 6 40 1 0 0 0 0 | + | 6 40 1 0 0 0 0 |
− | 26 41 1 0 0 0 0 | + | 26 41 1 0 0 0 0 |
− | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
− | 36 43 1 0 0 0 0 | + | 36 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 43 44 | + | M SAL 2 2 43 44 |
− | M SBL 2 1 47 | + | M SBL 2 1 47 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 47 -2.6576 -0.4386 | + | M SVB 2 47 -2.6576 -0.4386 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 41 42 | + | M SAL 1 2 41 42 |
− | M SBL 1 1 45 | + | M SBL 1 1 45 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 45 -2.5144 1.4218 | + | M SVB 1 45 -2.5144 1.4218 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FFCGS0018 | + | ID FL3FFCGS0018 |
− | KNApSAcK_ID C00004518 | + | KNApSAcK_ID C00004518 |
− | NAME Hypolaetin 7-sophoroside;8-Hydroxyluteolin 7-sophoroside;7-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4H-1-benzopyran-4-one | + | NAME Hypolaetin 7-sophoroside;8-Hydroxyluteolin 7-sophoroside;7-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4H-1-benzopyran-4-one |
− | CAS_RN 151363-22-3 | + | CAS_RN 151363-22-3 |
− | FORMULA C27H30O17 | + | FORMULA C27H30O17 |
− | EXACTMASS 626.148299534 | + | EXACTMASS 626.148299534 |
− | AVERAGEMASS 626.5169000000001 | + | AVERAGEMASS 626.5169000000001 |
− | SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c5)c(O)c(O3)c(c(O)5)C(=O)C=C3c(c4)ccc(O)c4O)OC([C@@H]2O)CO)OC([C@@H]1O)CO | + | SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c5)c(O)c(O3)c(c(O)5)C(=O)C=C3c(c4)ccc(O)c4O)OC([C@@H]2O)CO)OC([C@@H]1O)CO |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 0.3171 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 1.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 0.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3987 0.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6562 0.3582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9398 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4604 0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.6144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4909 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -0.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 -1.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6462 -1.7661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9037 -1.4774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1873 -1.4697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7079 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 -1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2714 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 2.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -0.1473 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 19 1 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 30 31 1 0 0 0 0 34 29 1 0 0 0 0 24 19 1 0 0 0 0 16 39 1 0 0 0 0 6 40 1 0 0 0 0 26 41 1 0 0 0 0 41 42 1 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 43 44 M SBL 2 1 47 M SMT 2 CH2OH M SVB 2 47 -2.6576 -0.4386 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 CH2OH M SVB 1 45 -2.5144 1.4218 S SKP 8 ID FL3FFCGS0018 KNApSAcK_ID C00004518 NAME Hypolaetin 7-sophoroside;8-Hydroxyluteolin 7-sophoroside;7-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4H-1-benzopyran-4-one CAS_RN 151363-22-3 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c5)c(O)c(O3)c(c(O)5)C(=O)C=C3c(c4)ccc(O)c4O)OC([C@@H]2O)CO)OC([C@@H]1O)CO M END