Mol:FL63ACGS0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.3461 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7921 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.4530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2741 0.1451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7921 0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -0.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 0.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4786 -0.0563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9944 0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -0.0563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7816 0.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2658 0.2609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5705 0.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 0.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -1.5744 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
3 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
13 30 1 0 0 0 0
22 30 1 0 0 0 0
24 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 3.1496 0.0036
S SKP 8
ID FL63ACGS0019
KNApSAcK_ID C00008855
NAME Catechin 3'-O-beta-D-glucopyranoside
CAS_RN 105330-51-6
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c(O)4)(cc(cc4)[C@@H](O3)[C@@H](O)Cc(c23)c(cc(O)c2)O)O[C@H](O1)C(O)C(O)[C@@H](O)[C@H]1CO
M END
