Mol:FL63ACGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-2.5941 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5941 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -0.6954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5221 -0.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0401 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 -0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 1.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 0.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 1.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3232 -0.8035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0550 -1.2681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5708 -1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -1.2681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3580 -0.8035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8422 -0.9509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8387 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -2.7863 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 6 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
17 14 1 0 0 0 0
1 18 1 0 0 0 0
8 19 1 1 0 0 0
15 20 1 0 0 0 0
3 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
23 19 1 0 0 0 0
26 30 1 0 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 SVB 1 34 2.3976 -1.2961
S SKP 8
ID FL63ACGS0005
KNApSAcK_ID C00008841
NAME Catechin 3-O-beta-D-glucopyranoside
CAS_RN 109280-46-8
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES C([C@@H]1O[C@H]([C@@H](c(c4)cc(c(O)c4)O)3)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO
M END
