Mol:FL63ACNS0014
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 |
| − | -3.4361 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4361 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4361 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4361 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8976 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8976 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3590 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3590 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3590 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3590 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8976 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8976 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8205 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8205 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2820 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2820 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2820 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2820 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8205 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8205 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9743 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9743 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7710 -1.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7710 -1.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8024 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8024 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2577 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2577 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2870 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2870 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2870 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2870 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2577 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2577 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8024 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8024 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8852 1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8852 1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8976 -1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8976 -1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4727 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4727 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4727 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4727 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1550 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1550 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4582 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4582 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0647 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0647 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3679 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3679 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0647 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0647 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4582 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4582 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3679 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3679 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9743 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9743 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3679 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3679 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2577 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2577 1.6601 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 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 8 12 1 1 0 0 0 | + | 8 12 1 1 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 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 |
| − | 19 16 1 0 0 0 0 | + | 19 16 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 22 21 2 0 0 0 0 | + | 22 21 2 0 0 0 0 |
| − | 17 32 1 0 0 0 0 | + | 17 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0014 | + | ID FL63ACNS0014 |
| − | KNApSAcK_ID C00008874 | + | KNApSAcK_ID C00008874 |
| − | NAME Catechin 4'-O-gallate | + | NAME Catechin 4'-O-gallate |
| − | CAS_RN 110784-23-1 | + | CAS_RN 110784-23-1 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES c(c43)(cc(cc4O)O)OC(C(O)C3)c(c1)cc(O)c(OC(=O)c(c2)cc(O)c(O)c(O)2)c1 | + | SMILES c(c43)(cc(cc4O)O)OC(C(O)C3)c(c1)cc(O)c(OC(=O)c(c2)cc(O)c(O)c(O)2)c1 |
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
-3.4361 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -1.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 -1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 1.6601 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
1 11 1 0 0 0 0
8 12 1 1 0 0 0
9 13 1 6 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
19 16 1 0 0 0 0
3 20 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
19 22 1 0 0 0 0
22 21 2 0 0 0 0
17 32 1 0 0 0 0
S SKP 8
ID FL63ACNS0014
KNApSAcK_ID C00008874
NAME Catechin 4'-O-gallate
CAS_RN 110784-23-1
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES c(c43)(cc(cc4O)O)OC(C(O)C3)c(c1)cc(O)c(OC(=O)c(c2)cc(O)c(O)c(O)2)c1
M END
