Mol:FL3FE9GS0005
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 |
| − | 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
