Mol:FL63ACCS0001
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.8289 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8289 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8289 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8289 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2726 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2726 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2837 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2837 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2837 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2837 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2726 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2726 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8400 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8400 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3963 -0.7747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.3963 -0.7747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.3963 -0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.3963 -0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.8400 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8400 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2726 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2726 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3850 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3850 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9569 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9569 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4856 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4856 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0144 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0144 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0144 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0144 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4856 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4856 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9569 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9569 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5431 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5431 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0316 -0.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0316 -0.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6398 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6398 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1241 -1.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1241 -1.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4641 -1.2049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4641 -1.2049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9179 -0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9179 -0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4748 -0.9780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4748 -0.9780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.6198 -0.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6198 -0.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1610 -2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1610 -2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7492 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7492 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4856 1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4856 1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8623 -1.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8623 -1.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6758 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6758 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6309 0.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6309 0.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 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 |
| − | 3 11 1 0 0 0 0 | + | 3 11 1 0 0 0 0 |
| − | 1 12 1 0 0 0 0 | + | 1 12 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 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 2 1 0 0 0 0 | + | 23 2 1 0 0 0 0 |
| − | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
| − | 8 30 1 6 0 0 0 | + | 8 30 1 6 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 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 -2.6758 -0.0909 | + | M SVB 1 34 -2.6758 -0.0909 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACCS0001 | + | ID FL63ACCS0001 |
| − | KNApSAcK_ID C00006356 | + | KNApSAcK_ID C00006356 |
| − | NAME 6-C-Glucopyranosylepicatechin | + | NAME 6-C-Glucopyranosylepicatechin |
| − | CAS_RN 103215-49-2 | + | CAS_RN 103215-49-2 |
| − | 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(c23)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O | + | SMILES c(c4)(cc(c(O)c4)O)[C@@H](O3)[C@H](O)Cc(c23)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)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
-0.8289 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -0.7747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3963 -0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8400 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -0.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6398 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1241 -1.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4641 -1.2049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9179 -0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -0.9780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6198 -0.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 -1.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 0.2054 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
3 11 1 0 0 0 0
1 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
23 2 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 SVB 1 34 -2.6758 -0.0909
S SKP 8
ID FL63ACCS0001
KNApSAcK_ID C00006356
NAME 6-C-Glucopyranosylepicatechin
CAS_RN 103215-49-2
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c4)(cc(c(O)c4)O)[C@@H](O3)[C@H](O)Cc(c23)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O
M END
