Mol:FL63ACNS0009
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-2.4524 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 -1.3101 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
8 12 1 6 0 0 0
9 13 1 6 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
3 20 1 0 0 0 0
12 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
26 29 1 0 0 0 0
25 30 1 0 0 0 0
17 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SBV 1 35 -5.3663 5.3838
S SKP 8
ID FL63ACNS0009
KNApSAcK_ID C00008869
NAME Epicatechin 3-O-(3-O-methylgallate)
CAS_RN 83104-86-3
FORMULA C23H20O10
EXACTMASS 456.10564686
AVERAGEMASS 456.3989
SMILES c(c1)(O)cc(O2)c(CC(OC(c(c4)cc(OC)c(c(O)4)O)=O)C2c(c3)ccc(c3O)O)c(O)1
M END
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