Mol:FL3F1CGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.3682 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 0.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 -0.1662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8844 -0.8468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1419 -0.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4255 -0.5503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9461 -0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.3724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1139 -0.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 -1.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 0.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 2.5691 0.0000 C 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
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
15 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
16 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 29 30
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -2.6962 0.4853
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 3.2635 1.6718
S SKP 8
ID FL3F1CGS0004
KNApSAcK_ID C00004137
NAME 7,4'-Dihydroxy-3'-methoxyflavone 7-glucoside
CAS_RN 33275-43-3
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c1O)(cc(C(O2)=CC(=O)c(c3)c2cc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)c3)cc1)OC
M END
