Mol:FL7AAGGL0035
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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− | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
− | 50 52 1 0 0 0 0 | + | 50 52 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGL0035 | + | ID FL7AAGGL0035 |
− | KNApSAcK_ID C00011191 | + | KNApSAcK_ID C00011191 |
− | NAME Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside | + | NAME Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside |
− | CAS_RN 592522-38-8 | + | CAS_RN 592522-38-8 |
− | FORMULA C31H35O21 | + | FORMULA C31H35O21 |
− | EXACTMASS 743.1670831819999 | + | EXACTMASS 743.1670831819999 |
− | AVERAGEMASS 743.597 | + | AVERAGEMASS 743.597 |
− | 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(C(O)3)OC(C(O)C(O)3)COC(=O)CC(C(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(C(O)3)OC(C(O)C(O)3)COC(=O)CC(C(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/ 52 56 0 0 0 0 0 0 0 0999 V2000 2.5432 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 2.0611 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.1508 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 1.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4792 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 0.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -0.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 -1.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -2.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -2.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -3.8624 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 3 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 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 9 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 16 19 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 4 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 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 21 26 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 20 1 0 0 0 0 41 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 S SKP 8 ID FL7AAGGL0035 KNApSAcK_ID C00011191 NAME Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside CAS_RN 592522-38-8 FORMULA C31H35O21 EXACTMASS 743.1670831819999 AVERAGEMASS 743.597 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(C(O)3)OC(C(O)C(O)3)COC(=O)CC(C(O)=O)O)1 M END