Mol:FL6FDCNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.0624 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.2105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3935 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -1.7471 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 0 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
15 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -1.9425 -1.3346
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.4197 0.4082
S SKP 8
ID FL6FDCNS0001
KNApSAcK_ID C00008762
NAME 3',4'-Dihydroxy-5,7-dimethoxyflavan
CAS_RN 53846-42-7
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c1)cc(O2)c(CCC2c(c3)cc(O)c(O)c3)c(OC)1
M END
