Mol:FL63AGNS0007
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.4966 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4966 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4966 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4966 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0419 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0419 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5804 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5804 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5804 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5804 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0419 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0419 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1189 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1189 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6575 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6575 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6575 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6575 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1189 0.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1189 0.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0349 0.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0349 0.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1684 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1684 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1370 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1370 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6817 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6817 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2264 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2264 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2264 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2264 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6817 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6817 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1370 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1370 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0419 -1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0419 -1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7706 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7706 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6817 1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6817 1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7706 -0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7706 -0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5731 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5731 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1114 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1114 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5731 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5731 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1114 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1114 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6647 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6647 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2181 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2181 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2181 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2181 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6647 -0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6647 -0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7706 -0.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7706 -0.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7706 1.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7706 1.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6647 1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6647 1.7307 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 6 0 0 0 | + | 8 12 1 6 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 17 21 1 0 0 0 0 | + | 17 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 11 23 1 0 0 0 0 | + | 11 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 24 26 2 0 0 0 0 | + | 24 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 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 30 24 1 0 0 0 0 | + | 30 24 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0007 | + | ID FL63AGNS0007 |
| − | KNApSAcK_ID C00008885 | + | KNApSAcK_ID C00008885 |
| − | NAME Epigallocatechin 7-O-gallate | + | NAME Epigallocatechin 7-O-gallate |
| − | CAS_RN 96658-18-3 | + | CAS_RN 96658-18-3 |
| − | FORMULA C22H18O11 | + | FORMULA C22H18O11 |
| − | EXACTMASS 458.084911418 | + | EXACTMASS 458.084911418 |
| − | AVERAGEMASS 458.37172000000004 | + | AVERAGEMASS 458.37172000000004 |
| − | SMILES Oc(c(O)4)cc(cc(O)4)C(=O)Oc(c1)cc(O2)c(CC(O)C2c(c3)cc(O)c(c3O)O)c(O)1 | + | SMILES Oc(c(O)4)cc(cc(O)4)C(=O)Oc(c1)cc(O2)c(CC(O)C2c(c3)cc(O)c(c3O)O)c(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/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.4966 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 0.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 0.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 -1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 -0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -0.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 1.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 1.7307 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 6 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
3 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
15 22 1 0 0 0 0
11 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 24 1 0 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
27 33 1 0 0 0 0
S SKP 8
ID FL63AGNS0007
KNApSAcK_ID C00008885
NAME Epigallocatechin 7-O-gallate
CAS_RN 96658-18-3
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS 458.37172000000004
SMILES Oc(c(O)4)cc(cc(O)4)C(=O)Oc(c1)cc(O2)c(CC(O)C2c(c3)cc(O)c(c3O)O)c(O)1
M END
