Mol:FL63ACNS0010
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 |
− | -2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6605 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6605 -2.8093 0.0000 C 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 |
− | 19 16 1 0 0 0 0 | + | 19 16 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 12 21 1 0 0 0 0 | + | 12 21 1 0 0 0 0 |
− | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
− | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
− | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 2 0 0 0 0 | + | 25 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 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
− | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
− | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
− | 17 31 1 0 0 0 0 | + | 17 31 1 0 0 0 0 |
− | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
− | M SBL 1 1 35 | + | M SBL 1 1 35 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 35 2.0975 -2.0157 | + | M SVB 1 35 2.0975 -2.0157 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63ACNS0010 | + | ID FL63ACNS0010 |
− | KNApSAcK_ID C00008870 | + | KNApSAcK_ID C00008870 |
− | NAME Epicatechin 3-O-(4-O-methylgallate) | + | NAME Epicatechin 3-O-(4-O-methylgallate) |
− | CAS_RN 108907-44-4 | + | CAS_RN 108907-44-4 |
− | FORMULA C23H20O10 | + | FORMULA C23H20O10 |
− | EXACTMASS 456.10564686 | + | EXACTMASS 456.10564686 |
− | AVERAGEMASS 456.3989 | + | AVERAGEMASS 456.3989 |
− | SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(c3O)O)c(O)1 | + | SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(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 -2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -2.8093 0.0000 C 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 19 16 1 0 0 0 0 3 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 17 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 2.0975 -2.0157 S SKP 8 ID FL63ACNS0010 KNApSAcK_ID C00008870 NAME Epicatechin 3-O-(4-O-methylgallate) CAS_RN 108907-44-4 FORMULA C23H20O10 EXACTMASS 456.10564686 AVERAGEMASS 456.3989 SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(c3O)O)c(O)1 M END