Mol:FL5FDANF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
28 31 0 0 0 0 0 0 0 0999 V2000
-1.2652 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -0.2044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8761 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -1.5255 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
15 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 2 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
8 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 1.1589 -0.7319
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 -1.1453 -1.0073
S SKP 8
ID FL5FDANF0002
KNApSAcK_ID C00005096
NAME Vellokaempferol 3,5-dimethyl ether
CAS_RN 148335-01-7
FORMULA C22H20O6
EXACTMASS 380.125988372
AVERAGEMASS 380.3906
SMILES O(C)C(=C1c(c4)ccc(c4)O)C(=O)c(c3OC)c(cc(c32)OC(C(C)=C)C2)O1
M END
