Mol:FL3FFAGS0007
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
− | -2.8894 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8894 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8894 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8894 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1884 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1884 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4875 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4875 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4875 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4875 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1884 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1884 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7865 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7865 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0856 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0856 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0856 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0856 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7865 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7865 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7865 -3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7865 -3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6152 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6152 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3297 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3297 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0441 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0441 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0441 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0441 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3297 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3297 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6152 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6152 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1884 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1884 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4439 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4439 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1796 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1796 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0916 2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0916 2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7431 1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7431 1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1574 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1574 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9176 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9176 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4597 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4597 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0309 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0309 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7374 3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7374 3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9854 2.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9854 2.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5383 0.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5383 0.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8752 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8752 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9854 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9854 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6067 2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6067 2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4950 3.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4950 3.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7154 3.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7154 3.1562 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 |
− | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
− | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
− | 6 20 1 0 0 0 0 | + | 6 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 |
− | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
− | 26 32 1 0 0 0 0 | + | 26 32 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 30 31 | + | M SAL 1 2 30 31 |
− | M SBL 1 1 34 | + | M SBL 1 1 34 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SBV 1 34 -0.8311 -0.4798 | + | M SBV 1 34 -0.8311 -0.4798 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 3 32 33 34 | + | M SAL 2 3 32 33 34 |
− | M SBL 2 1 37 | + | M SBL 2 1 37 |
− | M SMT 2 COOH | + | M SMT 2 COOH |
− | M SBV 2 37 -0.4242 -0.8006 | + | M SBV 2 37 -0.4242 -0.8006 |
− | S SKP 5 | + | S SKP 5 |
− | ID FL3FFAGS0007 | + | ID FL3FFAGS0007 |
− | FORMULA C22H20O12 | + | FORMULA C22H20O12 |
− | EXACTMASS 476.095476104 | + | EXACTMASS 476.095476104 |
− | AVERAGEMASS 476.387 | + | AVERAGEMASS 476.387 |
− | SMILES Oc(c31)cc(c(OC(C(O)4)OC(C(O)C4O)C(O)=O)c1OC(=CC3=O)c(c2)ccc(c2)OC)O | + | SMILES Oc(c31)cc(c(OC(C(O)4)OC(C(O)C4O)C(O)=O)c1OC(=CC3=O)c(c2)ccc(c2)OC)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/ 34 37 0 0 0 0 0 0 0 0999 V2000 -2.8894 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1574 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 2.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 0.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 0.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 2.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 3.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 3.1562 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 18 3 1 0 0 0 0 19 1 1 0 0 0 0 6 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 20 24 1 0 0 0 0 30 31 1 0 0 0 0 15 30 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 26 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 -0.8311 -0.4798 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 32 33 34 M SBL 2 1 37 M SMT 2 COOH M SBV 2 37 -0.4242 -0.8006 S SKP 5 ID FL3FFAGS0007 FORMULA C22H20O12 EXACTMASS 476.095476104 AVERAGEMASS 476.387 SMILES Oc(c31)cc(c(OC(C(O)4)OC(C(O)C4O)C(O)=O)c1OC(=CC3=O)c(c2)ccc(c2)OC)O M END