Mol:FL6FDANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-2.0624 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 0.1167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3935 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 1.6015 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
14 17 1 0 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 -2.4197 0.7355
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -1.9425 -1.0073
S SKP 8
ID FL6FDANS0001
KNApSAcK_ID C00008755
NAME 4'-Hydroxy-5,7-dimethoxyflavan
CAS_RN 103963-45-7
FORMULA C17H18O4
EXACTMASS 286.120509064
AVERAGEMASS 286.32241999999997
SMILES COc(c1)cc(O2)c(CC[C@H]2c(c3)ccc(O)c3)c(OC)1
M END
