Mol:FL7AAHGL0019
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 48 52 0 0 0 0 0 0 0 0999 V2000 | + | 48 52 0 0 0 0 0 0 0 0999 V2000 |
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− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
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− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
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− | 19 27 1 0 0 0 0 | + | 19 27 1 0 0 0 0 |
− | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
− | 36 37 1 1 0 0 0 | + | 36 37 1 1 0 0 0 |
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− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
− | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
− | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
− | 36 43 1 0 0 0 0 | + | 36 43 1 0 0 0 0 |
− | 40 44 1 0 0 0 0 | + | 40 44 1 0 0 0 0 |
− | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
− | 38 20 1 0 0 0 0 | + | 38 20 1 0 0 0 0 |
− | 31 46 1 0 0 0 0 | + | 31 46 1 0 0 0 0 |
− | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
− | 46 48 1 0 0 0 0 | + | 46 48 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAHGL0019 | + | ID FL7AAHGL0019 |
− | KNApSAcK_ID C00014858 | + | KNApSAcK_ID C00014858 |
− | NAME Petunidin 3-glucoside-5-(6''-acetylglucoside) | + | NAME Petunidin 3-glucoside-5-(6''-acetylglucoside) |
− | CAS_RN 202661-56-1 | + | CAS_RN 202661-56-1 |
− | FORMULA C30H35O18 | + | FORMULA C30H35O18 |
− | EXACTMASS 683.182339316 | + | EXACTMASS 683.182339316 |
− | AVERAGEMASS 683.5880999999999 | + | AVERAGEMASS 683.5880999999999 |
− | SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O | + | SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 48 52 0 0 0 0 0 0 0 0999 V2000 -2.1032 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.2260 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5312 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 2.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -0.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 0.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -1.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -1.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -2.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 -1.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 0.3644 0.0000 C 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 19 27 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 35 1 0 0 0 0 37 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 38 20 1 0 0 0 0 31 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 S SKP 8 ID FL7AAHGL0019 KNApSAcK_ID C00014858 NAME Petunidin 3-glucoside-5-(6''-acetylglucoside) CAS_RN 202661-56-1 FORMULA C30H35O18 EXACTMASS 683.182339316 AVERAGEMASS 683.5880999999999 SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c25)cc(cc2[o+1]c(c(c5)OC(O4)C(C(C(O)C(CO)4)O)O)c(c3)cc(c(O)c3OC)O)O M END