Mol:FL63AGNS0015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2633 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2633 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2633 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2633 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7248 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7248 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1863 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1863 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1863 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1863 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7248 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7248 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6478 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6478 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1092 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1092 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1092 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1092 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6478 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6478 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8016 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8016 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3703 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3703 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9150 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9150 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4597 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4597 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4597 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4597 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9150 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9150 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3703 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3703 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9150 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9150 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3127 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3127 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0039 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0039 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3127 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3127 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3902 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3902 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7248 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7248 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0152 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0152 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0152 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0152 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6107 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6107 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2062 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2062 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2062 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2062 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6107 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6107 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8016 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8016 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0039 0.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0039 0.6954 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 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 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 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 3 23 1 0 0 0 0 | + | 3 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 14 31 1 0 0 0 0 | + | 14 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0015 | + | ID FL63AGNS0015 |
| − | KNApSAcK_ID C00008902 | + | KNApSAcK_ID C00008902 |
| − | NAME Epigallocatechin 3-O-(4-hydroxybenzoate) | + | NAME Epigallocatechin 3-O-(4-hydroxybenzoate) |
| − | CAS_RN 159390-94-0 | + | CAS_RN 159390-94-0 |
| − | FORMULA C22H18O9 | + | FORMULA C22H18O9 |
| − | EXACTMASS 426.095082174 | + | EXACTMASS 426.095082174 |
| − | AVERAGEMASS 426.37292 | + | AVERAGEMASS 426.37292 |
| − | SMILES c(c1)(O)cc(O3)c(CC(C(c(c4)cc(O)c(O)c(O)4)3)OC(=O)c(c2)ccc(c2)O)c(O)1 | + | SMILES c(c1)(O)cc(O3)c(CC(C(c(c4)cc(O)c(O)c(O)4)3)OC(=O)c(c2)ccc(c2)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/
31 34 0 0 0 0 0 0 0 0999 V2000
-2.2633 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 0.6954 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
9 12 1 6 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
16 18 1 0 0 0 0
8 19 1 6 0 0 0
15 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
3 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
27 30 1 0 0 0 0
14 31 1 0 0 0 0
S SKP 8
ID FL63AGNS0015
KNApSAcK_ID C00008902
NAME Epigallocatechin 3-O-(4-hydroxybenzoate)
CAS_RN 159390-94-0
FORMULA C22H18O9
EXACTMASS 426.095082174
AVERAGEMASS 426.37292
SMILES c(c1)(O)cc(O3)c(CC(C(c(c4)cc(O)c(O)c(O)4)3)OC(=O)c(c2)ccc(c2)O)c(O)1
M END
