Mol:FL3FE9GS0005
From Metabolomics.JP
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
