Mol:FL63AGNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-2.6272 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.0270 0.0000 O 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
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
9 17 1 1 0 0 0
1 18 1 0 0 0 0
8 19 1 6 0 0 0
8 20 1 1 0 0 0
14 21 1 0 0 0 0
13 22 1 0 0 0 0
3 23 1 0 0 0 0
15 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 27 1 0 0 0 0
31 33 1 0 0 0 0
30 34 1 0 0 0 0
29 35 1 0 0 0 0
S SKP 8
ID FL63AGNS0001
KNApSAcK_ID C00000958
NAME epi-Gallocatechin 3-O-gallate;(-)-Epigallocatechin gallate;(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester 3,4,5-trihydroxybenzoic acid
CAS_RN 989-51-5
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS 458.37172000000004
SMILES C(c32)C([H])(OC(c(c4)cc(O)c(O)c(O)4)=O)C(Oc(cc(O)cc3O)2)(c(c1)cc(O)c(O)c(O)1)[H]
M END
