Mol:FL63ACGS0017
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3791 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3791 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3791 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3791 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6569 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6569 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6569 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6569 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1749 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1749 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6929 -0.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.6929 -0.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.6929 -0.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.6929 -0.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.1749 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1749 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7332 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7332 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2555 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2555 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2555 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2555 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7332 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7332 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7554 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7554 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8971 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8971 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2109 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2109 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7332 1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7332 1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0953 -0.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0953 -0.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.7241 -0.5955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7241 -0.5955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1896 -0.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1896 -0.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6739 -0.3821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6739 -0.3821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0486 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0486 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5162 -0.2540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.5162 -0.2540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7554 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7554 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3027 -0.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3027 -0.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8833 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8833 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1389 -1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1389 -1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7224 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7224 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6768 0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6768 0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 17 14 1 0 0 0 0 | + | 17 14 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 6 0 0 0 | + | 8 19 1 6 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -2.7224 0.6659 | + | M SVB 1 34 -2.7224 0.6659 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACGS0017 | + | ID FL63ACGS0017 |
| − | KNApSAcK_ID C00008853 | + | KNApSAcK_ID C00008853 |
| − | NAME ent-Catechin 7-O-beta-D-glucopyranoside | + | NAME ent-Catechin 7-O-beta-D-glucopyranoside |
| − | CAS_RN 88197-03-9 | + | CAS_RN 88197-03-9 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | 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 | + | 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 | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.3791 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 -1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -0.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6929 -0.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1749 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -0.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7241 -0.5955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1896 -0.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6739 -0.3821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0486 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -0.2540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7554 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -0.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 0.9644 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 6 0 0 0
15 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
3 30 1 0 0 0 0
26 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 0.6659
S SKP 8
ID FL63ACGS0017
KNApSAcK_ID C00008853
NAME ent-Catechin 7-O-beta-D-glucopyranoside
CAS_RN 88197-03-9
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
