Mol:FL63ACNS0011
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 |
| − | -0.9681 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9681 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9681 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9681 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4296 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4296 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1089 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1089 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1089 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1089 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4296 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4296 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6474 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6474 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1860 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1860 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1860 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1860 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6474 0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6474 0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5064 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5064 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6969 -0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6969 -0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6655 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6655 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2102 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2102 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7549 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7549 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7549 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7549 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2102 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2102 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6655 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6655 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3531 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3531 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4296 -0.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4296 -0.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2102 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2102 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9842 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9842 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6081 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6081 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8989 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8989 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4806 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4806 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7715 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7715 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4806 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4806 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8989 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8989 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7714 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7714 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3531 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3531 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7714 -2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7714 -2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6780 -2.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6780 -2.0054 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 |
| − | 17 21 1 0 0 0 0 | + | 17 21 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 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 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 22 32 2 0 0 0 0 | + | 22 32 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0011 | + | ID FL63ACNS0011 |
| − | KNApSAcK_ID C00008871 | + | KNApSAcK_ID C00008871 |
| − | NAME Catechin 5-O-gallate | + | NAME Catechin 5-O-gallate |
| − | CAS_RN 128232-62-2 | + | CAS_RN 128232-62-2 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES Oc(c(O)1)cc(C(=O)Oc(c42)cc(cc2OC(C(C4)O)c(c3)ccc(c3O)O)O)cc(O)1 | + | SMILES Oc(c(O)1)cc(C(=O)Oc(c42)cc(cc2OC(C(C4)O)c(c3)ccc(c3O)O)O)cc(O)1 |
M END | M END | ||
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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
-0.9681 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9681 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1089 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1089 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 -0.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 -2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 -2.0054 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
17 21 1 0 0 0 0
20 22 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
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
22 32 2 0 0 0 0
S SKP 8
ID FL63ACNS0011
KNApSAcK_ID C00008871
NAME Catechin 5-O-gallate
CAS_RN 128232-62-2
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES Oc(c(O)1)cc(C(=O)Oc(c42)cc(cc2OC(C(C4)O)c(c3)ccc(c3O)O)O)cc(O)1
M END
