Mol:FL63AGNS0001
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | 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 | ||
− |
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