Mol:FL3FCADS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
− | -2.4956 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4956 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4956 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4956 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9393 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9393 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3830 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3830 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3830 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3830 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9393 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9393 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8267 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8267 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2704 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2704 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2704 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2704 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8267 0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8267 0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8267 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8267 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9393 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9393 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4094 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4094 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9956 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9956 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5819 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5819 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5819 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5819 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9956 1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9956 1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4094 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4094 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2935 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2935 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.0490 -1.1805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -5.0490 -1.1805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -4.5334 -1.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -4.5334 -1.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -4.0178 -1.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -4.0178 -1.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.3165 -1.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3165 -1.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.8115 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8115 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3684 -1.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -4.3684 -1.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -5.5608 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.5608 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.1757 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1757 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7084 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7084 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6337 1.7372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.6337 1.7372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 3.3329 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.3329 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.9114 1.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9114 1.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.4934 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.4934 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 4.7942 1.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 4.7942 1.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 4.2157 1.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 4.2157 1.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 3.0750 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0750 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2573 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2573 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2283 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2283 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8529 0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8529 0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3529 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3529 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6930 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6930 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6930 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6930 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4360 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4360 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5792 -0.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5792 -0.0141 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 |
− | 3 12 1 0 0 0 0 | + | 3 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
− | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
− | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
− | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
− | 16 19 1 0 0 0 0 | + | 16 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 |
− | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
− | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
− | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
− | 30 19 1 0 0 0 0 | + | 30 19 1 0 0 0 0 |
− | 1 38 1 0 0 0 0 | + | 1 38 1 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 25 42 1 0 0 0 0 | + | 25 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 42 43 | + | M SAL 3 2 42 43 |
− | M SBL 3 1 46 | + | M SBL 3 1 46 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 46 -4.7214 -0.9592 | + | M SVB 3 46 -4.7214 -0.9592 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 40 41 | + | M SAL 2 2 40 41 |
− | M SBL 2 1 44 | + | M SBL 2 1 44 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 44 4.8463 1.2428 | + | M SVB 2 44 4.8463 1.2428 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 38 39 | + | M SAL 1 2 38 39 |
− | M SBL 1 1 42 | + | M SBL 1 1 42 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 42 -2.8529 0.3252 | + | M SVB 1 42 -2.8529 0.3252 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FCADS0001 | + | ID FL3FCADS0001 |
− | KNApSAcK_ID C00006263 | + | KNApSAcK_ID C00006263 |
− | NAME Flavocommelin; Flavocommelitin 4'-beta-D-glucopyranoside;Swertisin 4'-beta-D-glucopyranoside | + | NAME Flavocommelin; Flavocommelitin 4'-beta-D-glucopyranoside;Swertisin 4'-beta-D-glucopyranoside |
− | CAS_RN 16049-42-6 | + | CAS_RN 16049-42-6 |
− | FORMULA C28H32O15 | + | FORMULA C28H32O15 |
− | EXACTMASS 608.174120354 | + | EXACTMASS 608.174120354 |
− | AVERAGEMASS 608.54468 | + | AVERAGEMASS 608.54468 |
− | SMILES c(O[C@H](O5)C(O)C(O)[C@H]([C@H]5CO)O)(c4)ccc(c4)C(O1)=CC(c(c2O)c1cc(OC)c([C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)2)=O | + | SMILES c(O[C@H](O5)C(O)C(O)[C@H]([C@H]5CO)O)(c4)ccc(c4)C(O1)=CC(c(c2O)c1cc(OC)c([C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)2)=O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.4956 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.1805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5334 -1.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0178 -1.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3165 -1.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8115 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -1.3455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5608 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 1.7372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3329 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9114 1.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 1.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7942 1.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2157 1.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0750 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 2.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 -0.0141 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 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 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 2 23 1 0 0 0 0 22 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 30 19 1 0 0 0 0 1 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 42 43 M SBL 3 1 46 M SMT 3 CH2OH M SVB 3 46 -4.7214 -0.9592 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 40 41 M SBL 2 1 44 M SMT 2 CH2OH M SVB 2 44 4.8463 1.2428 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 38 39 M SBL 1 1 42 M SMT 1 OCH3 M SVB 1 42 -2.8529 0.3252 S SKP 8 ID FL3FCADS0001 KNApSAcK_ID C00006263 NAME Flavocommelin; Flavocommelitin 4'-beta-D-glucopyranoside;Swertisin 4'-beta-D-glucopyranoside CAS_RN 16049-42-6 FORMULA C28H32O15 EXACTMASS 608.174120354 AVERAGEMASS 608.54468 SMILES c(O[C@H](O5)C(O)C(O)[C@H]([C@H]5CO)O)(c4)ccc(c4)C(O1)=CC(c(c2O)c1cc(OC)c([C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)2)=O M END