Mol:FL63ACNS0021
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 17 43 1 0 0 0 0 | + | 17 43 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63ACNS0021 | + | ID FL63ACNS0021 |
− | KNApSAcK_ID C00008881 | + | KNApSAcK_ID C00008881 |
− | NAME Catechin 7,4'-di-O-gallate | + | NAME Catechin 7,4'-di-O-gallate |
− | CAS_RN 110784-25-3 | + | CAS_RN 110784-25-3 |
− | FORMULA C29H22O14 | + | FORMULA C29H22O14 |
− | EXACTMASS 594.100955412 | + | EXACTMASS 594.100955412 |
− | AVERAGEMASS 594.47658 | + | AVERAGEMASS 594.47658 |
− | SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2 | + | SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -1.3204 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 0.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -1.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 1.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -1.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.7114 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 3 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 23 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 21 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 17 43 1 0 0 0 0 S SKP 8 ID FL63ACNS0021 KNApSAcK_ID C00008881 NAME Catechin 7,4'-di-O-gallate CAS_RN 110784-25-3 FORMULA C29H22O14 EXACTMASS 594.100955412 AVERAGEMASS 594.47658 SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2 M END