Mol:FL63ACCS0002
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
− | -2.0227 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0227 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0227 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4664 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9101 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9101 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9101 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4664 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3538 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2025 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2025 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2025 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3538 -0.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3538 -0.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5788 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5788 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4664 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4664 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8205 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4067 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9929 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9929 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9929 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4067 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8205 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8205 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5788 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5788 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.1179 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1179 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7234 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7234 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4665 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4665 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4597 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4597 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9963 0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9963 0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3014 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3014 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5579 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5579 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7583 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7583 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1020 0.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1020 0.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4067 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4067 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7384 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7384 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7957 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7957 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0812 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0812 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
− | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 1 2 0 0 0 0 | + | 6 1 2 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 |
− | 3 12 1 0 0 0 0 | + | 3 12 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 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 |
− | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
− | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
− | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
− | 8 30 1 6 0 0 0 | + | 8 30 1 6 0 0 0 |
− | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
− | M SBL 1 1 34 | + | M SBL 1 1 34 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 34 -7.1641 5.6974 | + | M SBV 1 34 -7.1641 5.6974 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63ACCS0002 | + | ID FL63ACCS0002 |
− | KNApSAcK_ID C00006357 | + | KNApSAcK_ID C00006357 |
− | NAME 8-C-Glucopyranosylepicatechin | + | NAME 8-C-Glucopyranosylepicatechin |
− | CAS_RN 103215-48-1 | + | CAS_RN 103215-48-1 |
− | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
− | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
− | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
− | SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O | + | SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -2.0227 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -0.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 0.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 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 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 6 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 17 29 1 0 0 0 0 8 30 1 6 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SBV 1 34 -7.1641 5.6974 S SKP 8 ID FL63ACCS0002 KNApSAcK_ID C00006357 NAME 8-C-Glucopyranosylepicatechin CAS_RN 103215-48-1 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O M END