Mol:FL63AGNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.6272 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6272 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6272 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6272 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1267 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1267 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6263 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6263 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6263 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6263 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1267 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1267 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1628 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1628 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6254 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6254 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6254 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6254 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1258 0.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1258 0.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1252 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1252 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3891 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3891 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9035 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9035 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9035 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9035 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3891 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3891 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1252 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1252 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6254 0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6254 0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1273 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1273 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0252 -0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0252 -0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2190 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2190 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4167 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4167 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4167 0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4167 0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1267 -1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1267 -1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3891 2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3891 2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5950 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5950 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3411 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3411 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2504 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2504 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5632 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5632 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1888 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1888 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5017 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5017 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1888 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1888 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5632 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5632 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5016 0.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5016 0.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1273 -0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1273 -0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5016 -2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5016 -2.0270 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 9 17 1 1 0 0 0 | + | 9 17 1 1 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 6 0 0 0 | + | 8 19 1 6 0 0 0 |
| − | 8 20 1 1 0 0 0 | + | 8 20 1 1 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 13 22 1 0 0 0 0 | + | 13 22 1 0 0 0 0 |
| − | 3 23 1 0 0 0 0 | + | 3 23 1 0 0 0 0 |
| − | 15 24 1 0 0 0 0 | + | 15 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 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 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 27 1 0 0 0 0 | + | 32 27 1 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 30 34 1 0 0 0 0 | + | 30 34 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0001 | + | ID FL63AGNS0001 |
| − | KNApSAcK_ID C00000958 | + | KNApSAcK_ID C00000958 |
| − | NAME epi-Gallocatechin 3-O-gallate;(-)-Epigallocatechin gallate;(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester 3,4,5-trihydroxybenzoic acid | + | NAME epi-Gallocatechin 3-O-gallate;(-)-Epigallocatechin gallate;(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester 3,4,5-trihydroxybenzoic acid |
| − | CAS_RN 989-51-5 | + | CAS_RN 989-51-5 |
| − | FORMULA C22H18O11 | + | FORMULA C22H18O11 |
| − | EXACTMASS 458.084911418 | + | EXACTMASS 458.084911418 |
| − | AVERAGEMASS 458.37172000000004 | + | AVERAGEMASS 458.37172000000004 |
| − | SMILES C(c32)C([H])(OC(c(c4)cc(O)c(O)c(O)4)=O)C(Oc(cc(O)cc3O)2)(c(c1)cc(O)c(O)c(O)1)[H] | + | SMILES C(c32)C([H])(OC(c(c4)cc(O)c(O)c(O)4)=O)C(Oc(cc(O)cc3O)2)(c(c1)cc(O)c(O)c(O)1)[H] |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-2.6272 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 0.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 2.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3411 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -0.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.0270 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
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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 11 1 0 0 0 0
9 17 1 1 0 0 0
1 18 1 0 0 0 0
8 19 1 6 0 0 0
8 20 1 1 0 0 0
14 21 1 0 0 0 0
13 22 1 0 0 0 0
3 23 1 0 0 0 0
15 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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 31 1 0 0 0 0
31 32 2 0 0 0 0
32 27 1 0 0 0 0
31 33 1 0 0 0 0
30 34 1 0 0 0 0
29 35 1 0 0 0 0
S SKP 8
ID FL63AGNS0001
KNApSAcK_ID C00000958
NAME epi-Gallocatechin 3-O-gallate;(-)-Epigallocatechin gallate;(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester 3,4,5-trihydroxybenzoic acid
CAS_RN 989-51-5
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS 458.37172000000004
SMILES C(c32)C([H])(OC(c(c4)cc(O)c(O)c(O)4)=O)C(Oc(cc(O)cc3O)2)(c(c1)cc(O)c(O)c(O)1)[H]
M END
