Mol:FL2FCAGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
− | -1.4038 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4038 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4038 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4038 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8475 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8475 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2912 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2912 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2912 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2912 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8475 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8475 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2651 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2651 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8214 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8214 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8214 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8214 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.2651 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2651 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3775 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3775 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9444 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9444 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5114 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5114 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5114 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5114 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9444 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9444 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3775 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3775 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2651 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2651 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1004 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1004 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8475 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8475 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7157 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7157 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.3716 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3716 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.8761 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8761 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.3979 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.3979 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.7454 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7454 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2516 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2516 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.1581 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1581 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6964 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6964 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5922 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5922 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7611 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7611 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2612 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2612 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4305 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4305 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3982 -0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3982 -0.3642 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 1 0 0 0 0 | + | 8 9 1 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 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 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 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 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 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
− | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 2 2 31 32 |
− | M SBL 2 1 34 | + | M SBL 2 1 34 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 34 -2.4305 -0.6163 | + | M SVB 2 34 -2.4305 -0.6163 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
− | M SBL 1 1 32 | + | M SBL 1 1 32 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 32 -1.7611 1.2163 | + | M SVB 1 32 -1.7611 1.2163 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL2FCAGS0001 | + | ID FL2FCAGS0001 |
− | KNApSAcK_ID C00008219 | + | KNApSAcK_ID C00008219 |
− | NAME Sakuranin | + | NAME Sakuranin |
− | CAS_RN 529-39-5 | + | CAS_RN 529-39-5 |
− | FORMULA C22H24O10 | + | FORMULA C22H24O10 |
− | EXACTMASS 448.136946988 | + | EXACTMASS 448.136946988 |
− | AVERAGEMASS 448.41996000000006 | + | AVERAGEMASS 448.41996000000006 |
− | SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)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/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.4038 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2651 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3716 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8761 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3979 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7454 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1581 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -0.3642 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.4305 -0.6163 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -1.7611 1.2163 S SKP 8 ID FL2FCAGS0001 KNApSAcK_ID C00008219 NAME Sakuranin CAS_RN 529-39-5 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O M END