Mol:FL7AACGL0029
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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− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
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− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
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− | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 33 35 1 0 0 0 0 | + | 33 35 1 0 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 |
− | 36 38 2 0 0 0 0 | + | 36 38 2 0 0 0 0 |
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− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 42 44 2 0 0 0 0 | + | 42 44 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGL0029 | + | ID FL7AACGL0029 |
− | KNApSAcK_ID C00006799 | + | KNApSAcK_ID C00006799 |
− | NAME Cyanidin 3-(3'',6''-dimalonylglucoside) | + | NAME Cyanidin 3-(3'',6''-dimalonylglucoside) |
− | CAS_RN 180129-50-4 | + | CAS_RN 180129-50-4 |
− | FORMULA C27H25O17 | + | FORMULA C27H25O17 |
− | EXACTMASS 621.1091743740001 | + | EXACTMASS 621.1091743740001 |
− | AVERAGEMASS 621.4772 | + | AVERAGEMASS 621.4772 |
− | SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2 | + | SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 47 0 0 0 0 0 0 0 0999 V2000 -3.5915 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 1.0475 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.8102 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 2.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -0.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -0.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -0.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.3271 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 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 24 30 1 0 0 0 0 15 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 28 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 S SKP 8 ID FL7AACGL0029 KNApSAcK_ID C00006799 NAME Cyanidin 3-(3'',6''-dimalonylglucoside) CAS_RN 180129-50-4 FORMULA C27H25O17 EXACTMASS 621.1091743740001 AVERAGEMASS 621.4772 SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2 M END