Mol:FL63AGNS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 1 0 0 0 0 0999 V2000
0.0051 1.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0017 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 -0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -1.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 -1.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -2.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4402 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 2.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 10 1 0
8 11 1 0
8 12 2 0
9 13 2 0
10 14 2 0
10 15 1 0
11 16 2 0
11 17 1 0
13 18 1 0
16 19 1 0
17 20 2 0
19 21 2 0
19 22 1 0
20 23 1 0
21 24 1 0
6 7 2 0
13 14 1 0
20 21 1 0
1 25 1 1
1 2 1 0
1 3 1 0
2 4 1 0
2 5 1 6
3 6 1 0
4 7 1 0
5 8 1 0
6 9 1 0
25 26 2 0
25 27 1 0
26 28 1 0
27 29 2 0
28 30 2 0
28 31 1 0
29 32 1 0
30 33 1 0
29 30 1 0
S SKP 7
ID FL63AGNS0018
NAME (-)-Gallocatechin 3-gallate
CAS_RN 4233-96-9
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS
SMILES
AVERAGEMASS 458.37172000000004
SMILES Oc(c4)cc(O1)c(c(O)4)CC(OC(=O)c(c3)cc(O)c(O)c(O)3)C1c(c2)cc(O)c(O)c(O)2
M END
