Mol:FL7AACCL0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 49 53 0 0 0 0 0 0 0 0999 V2000 | + | 49 53 0 0 0 0 0 0 0 0999 V2000 |
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− | 20 28 1 0 0 0 0 | + | 20 28 1 0 0 0 0 |
− | 21 29 1 0 0 0 0 | + | 21 29 1 0 0 0 0 |
− | 22 30 1 0 0 0 0 | + | 22 30 1 0 0 0 0 |
− | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
− | 33 41 1 0 0 0 0 | + | 33 41 1 0 0 0 0 |
− | 34 42 1 0 0 0 0 | + | 34 42 1 0 0 0 0 |
− | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
− | 27 44 1 0 0 0 0 | + | 27 44 1 0 0 0 0 |
− | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
− | 44 46 1 0 0 0 0 | + | 44 46 1 0 0 0 0 |
− | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
− | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
− | 47 49 2 0 0 0 0 | + | 47 49 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACDL0001 | + | ID FL7AACDL0001 |
− | KNApSAcK_ID C00014765 | + | KNApSAcK_ID C00014765 |
− | NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside | + | NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside |
− | CAS_RN 617713-30-1 | + | CAS_RN 617713-30-1 |
− | FORMULA C30H33O19 | + | FORMULA C30H33O19 |
− | EXACTMASS 697.161603874 | + | EXACTMASS 697.161603874 |
− | AVERAGEMASS 697.57162 | + | AVERAGEMASS 697.57162 |
− | SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O | + | SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 -0.9899 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 1.4438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.4188 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -3.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -2.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -0.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 4.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 2.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 3.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 4.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 4.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -4.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -4.8396 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 1 43 1 0 0 0 0 43 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 9 18 1 0 0 0 0 7 19 1 0 0 0 0 4 31 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 27 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 S SKP 8 ID FL7AACDL0001 KNApSAcK_ID C00014765 NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside CAS_RN 617713-30-1 FORMULA C30H33O19 EXACTMASS 697.161603874 AVERAGEMASS 697.57162 SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O M END