Mol:FL63AJNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.2217 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.6603 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 1 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
18 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SBV 1 24 -5.1178 4.3745
S SKP 8
ID FL63AJNS0001
KNApSAcK_ID C00008819
NAME Gallocatechin 4'-methyl ether
CAS_RN 149561-85-3
FORMULA C16H16O7
EXACTMASS 320.089602866
AVERAGEMASS 320.29404
SMILES COc(c(O)3)c(O)cc(c3)C(O1)C(O)Cc(c(O)2)c(cc(O)c2)1
M END
