Mol:FL6F1CNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-2.0624 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -0.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1628 -0.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3935 -0.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7189 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 0.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 2.3187 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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
15 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 1.5693 1.4214
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 -2.4197 0.1609
S SKP 8
ID FL6F1CNS0004
KNApSAcK_ID C00008761
NAME 4'-Hydroxy-7,3'-dimethoxyflavan
CAS_RN 113236-00-3
FORMULA C17H18O4
EXACTMASS 286.120509064
AVERAGEMASS 286.32241999999997
SMILES COc(c3)cc(O1)c(c3)CCC1c(c2)cc(OC)c(O)c2
M END
