Mol:FL63ACGS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.3791 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -0.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6929 -0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1749 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 1.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -0.0559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7241 -0.5458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1896 -0.3380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6739 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0486 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -0.2043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7554 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -0.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 1.0141 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
8 20 1 1 0 0 0
15 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
27 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 -2.7224 0.7156
S SKP 8
ID FL63ACGS0016
KNApSAcK_ID C00008852
NAME Catechin 7-O-beta-D-glucopyranoside
CAS_RN 65597-47-9
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c4)(cc(c(O)c4)O)[C@@H](O3)[C@@H](O)Cc(c13)c(cc(O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)c1)O
M END
