Mol:FL7AAGGL0060
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 50 54 0 0 0 0 0 0 0 0999 V2000 | + | 50 54 0 0 0 0 0 0 0 0999 V2000 |
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− | 48 50 1 0 0 0 0 | + | 48 50 1 0 0 0 0 |
− | 50 29 1 0 0 0 0 | + | 50 29 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGL0060 | + | ID FL7AAGGL0060 |
− | KNApSAcK_ID C00014811 | + | KNApSAcK_ID C00014811 |
− | NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside | + | NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside |
− | CAS_RN 104078-08-2 | + | CAS_RN 104078-08-2 |
− | FORMULA C30H33O20 | + | FORMULA C30H33O20 |
− | EXACTMASS 713.156518496 | + | EXACTMASS 713.156518496 |
− | AVERAGEMASS 713.5710200000001 | + | AVERAGEMASS 713.5710200000001 |
− | SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1 | + | SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 50 54 0 0 0 0 0 0 0 0999 V2000 -1.7073 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 1.9571 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.9271 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 -1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -1.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -1.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 0.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -3.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -3.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -1.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -1.1077 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 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 18 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 38 39 1 0 0 0 0 39 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 36 20 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 29 1 0 0 0 0 S SKP 8 ID FL7AAGGL0060 KNApSAcK_ID C00014811 NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside CAS_RN 104078-08-2 FORMULA C30H33O20 EXACTMASS 713.156518496 AVERAGEMASS 713.5710200000001 SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1 M END