Mol:FL3FE9GS0005
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | 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 |
− | 0.0802 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0802 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0802 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0802 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6365 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6365 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1928 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1928 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1928 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1928 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6365 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6365 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7491 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7491 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3054 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3054 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3054 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3054 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7491 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7491 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7491 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7491 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8615 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8615 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4285 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4285 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9955 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9955 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9955 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9955 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4285 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4285 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8615 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8615 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4759 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4759 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6365 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6365 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2817 0.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2817 0.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.7660 -0.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7660 -0.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.0235 -0.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0235 -0.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.3071 -0.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.3071 -0.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.8277 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8277 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4773 0.0482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4773 0.0482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.9955 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9955 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5698 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5698 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5981 -0.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5981 -0.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6343 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6343 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0802 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0802 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6741 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6741 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6299 1.2022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6299 1.2022 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 |
− | 1 18 1 0 0 0 0 | + | 1 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 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
− | 2 29 1 0 0 0 0 | + | 2 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 -2.6741 0.908 | + | M SVB 2 34 -2.6741 0.908 |
− | 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 -0.6343 -0.3996 | + | M SVB 1 32 -0.6343 -0.3996 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FE9GS0005 | + | ID FL3FE9GS0005 |
− | KNApSAcK_ID C00004123 | + | KNApSAcK_ID C00004123 |
− | NAME Baicalein 6-methyl ether 7-glucoside | + | NAME Baicalein 6-methyl ether 7-glucoside |
− | CAS_RN 36948-77-3 | + | CAS_RN 36948-77-3 |
− | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
− | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
− | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
− | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1 | + | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1 |
M END | M END | ||
− |
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 0.0802 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 0.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7660 -0.4262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0235 -0.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3071 -0.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8277 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.0482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9955 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 1.2022 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 1 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 18 1 0 0 0 0 2 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 -2.6741 0.908 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 -0.6343 -0.3996 S SKP 8 ID FL3FE9GS0005 KNApSAcK_ID C00004123 NAME Baicalein 6-methyl ether 7-glucoside CAS_RN 36948-77-3 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cccc1 M END