Mol:FL63ACCS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-2.0227 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -0.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 0.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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
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
9 13 1 6 0 0 0
16 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 23 1 0 0 0 0
17 29 1 0 0 0 0
8 30 1 6 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SBV 1 34 -7.1641 5.6974
S SKP 8
ID FL63ACCS0002
KNApSAcK_ID C00006357
NAME 8-C-Glucopyranosylepicatechin
CAS_RN 103215-48-1
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O
M END
