Mol:FL7AACGL0102
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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− | 85 88 1 0 0 0 0 | + | 85 88 1 0 0 0 0 |
− | 86 89 1 0 0 0 0 | + | 86 89 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 74 75 | + | M SAL 2 2 74 75 |
− | M SBL 2 1 81 | + | M SBL 2 1 81 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 81 6.5416 -2.807 | + | M SVB 2 81 6.5416 -2.807 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
− | M SBL 1 1 31 | + | M SBL 1 1 31 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 31 -6.2186 0.9339 | + | M SVB 1 31 -6.2186 0.9339 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGL0102 | + | ID FL7AACGL0102 |
− | KNApSAcK_ID C00011111 | + | KNApSAcK_ID C00011111 |
− | NAME Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] | + | NAME Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] |
− | CAS_RN 710275-50-6 | + | CAS_RN 710275-50-6 |
− | FORMULA C57H63O32 | + | FORMULA C57H63O32 |
− | EXACTMASS 1259.33024492 | + | EXACTMASS 1259.33024492 |
− | AVERAGEMASS 1260.09092 | + | AVERAGEMASS 1260.09092 |
− | SMILES O(C[C@@H](O3)[C@@H](C(O)C(O)[C@H](O[C@H]([C@@H]4Oc(c6)c(c(c9)ccc(c9O)O)[o+1]c(c7)c6c(O[C@@H]([C@H]8O)OC([C@H](O)[C@@H]8O)CO)cc7O)[C@H]([C@H](C(COC(C=Cc(c5)cc(O)c(O)c5)=O)O4)O)O)3)O)C(=O)C=Cc(c1)cc(O[C@H](O2)C(C([C@H]([C@H]2CO)O)O)O)c(O)c1 | + | SMILES O(C[C@@H](O3)[C@@H](C(O)C(O)[C@H](O[C@H]([C@@H]4Oc(c6)c(c(c9)ccc(c9O)O)[o+1]c(c7)c6c(O[C@@H]([C@H]8O)OC([C@H](O)[C@@H]8O)CO)cc7O)[C@H]([C@H](C(COC(C=Cc(c5)cc(O)c(O)c5)=O)O4)O)O)3)O)C(=O)C=Cc(c1)cc(O[C@H](O2)C(C([C@H]([C@H]2CO)O)O)O)c(O)c1 |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 89 97 0 0 0 0 0 0 0 0999 V2000 -4.1345 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 3.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 3.1681 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.6957 3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 4.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 4.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 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0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -4.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -3.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 -4.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -4.2175 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 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 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 14 17 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 19 25 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 20 36 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 41 43 1 0 0 0 0 47 48 1 0 0 0 0 42 49 1 0 0 0 0 46 50 1 0 0 0 0 45 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 60 63 1 0 0 0 0 61 64 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 1 0 0 0 68 67 1 1 0 0 0 69 68 1 1 0 0 0 69 70 1 0 0 0 0 70 65 1 0 0 0 0 64 66 1 0 0 0 0 65 71 1 0 0 0 0 70 72 1 0 0 0 0 69 73 1 0 0 0 0 68 74 1 0 0 0 0 74 75 1 0 0 0 0 38 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 82 1 0 0 0 0 85 88 1 0 0 0 0 86 89 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 74 75 M SBL 2 1 81 M SMT 2 CH2OH M SVB 2 81 6.5416 -2.807 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 31 M SMT 1 CH2OH M SVB 1 31 -6.2186 0.9339 S SKP 8 ID FL7AACGL0102 KNApSAcK_ID C00011111 NAME Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside] CAS_RN 710275-50-6 FORMULA C57H63O32 EXACTMASS 1259.33024492 AVERAGEMASS 1260.09092 SMILES O(C[C@@H](O3)[C@@H](C(O)C(O)[C@H](O[C@H]([C@@H]4Oc(c6)c(c(c9)ccc(c9O)O)[o+1]c(c7)c6c(O[C@@H]([C@H]8O)OC([C@H](O)[C@@H]8O)CO)cc7O)[C@H]([C@H](C(COC(C=Cc(c5)cc(O)c(O)c5)=O)O4)O)O)3)O)C(=O)C=Cc(c1)cc(O[C@H](O2)C(C([C@H]([C@H]2CO)O)O)O)c(O)c1 M END