Mol:FL63AFNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.2217 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -0.7397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0676 -0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6062 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 0.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 1.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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
1 11 1 0 0 0 0
3 12 1 0 0 0 0
8 13 1 6 0 0 0
9 14 1 6 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 1.2287 1.6721
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 2.0455 1.1022
S SKP 8
ID FL63AFNS0001
KNApSAcK_ID C00008813
NAME Epicatechin 3',4'-dimethyl ether
CAS_RN 97914-17-5
FORMULA C17H18O6
EXACTMASS 318.110338308
AVERAGEMASS 318.32122
SMILES COc(c3)c(OC)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
M END
