Mol:FL7AAGGA0014
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
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− | 0.7428 2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7428 2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -2.5462 -2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5462 -2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0436 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0436 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0436 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0436 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7581 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7581 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4725 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4725 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.7581 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7581 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
− | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
− | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
− | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
− | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
− | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
− | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
− | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
− | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
− | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
− | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
− | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
− | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
− | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
− | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
− | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
− | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
− | 30 34 1 0 0 0 0 | + | 30 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
− | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
− | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 41 44 1 0 0 0 0 | + | 41 44 1 0 0 0 0 |
− | 40 45 1 0 0 0 0 | + | 40 45 1 0 0 0 0 |
− | 38 46 1 0 0 0 0 | + | 38 46 1 0 0 0 0 |
− | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
− | 33 46 1 0 0 0 0 | + | 33 46 1 0 0 0 0 |
− | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGA0014 | + | ID FL7AAGGA0014 |
− | KNApSAcK_ID C00014788 | + | KNApSAcK_ID C00014788 |
− | NAME Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) | + | NAME Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) |
− | CAS_RN 197250-30-9 | + | CAS_RN 197250-30-9 |
− | FORMULA C30H27O17 | + | FORMULA C30H27O17 |
− | EXACTMASS 659.124824438 | + | EXACTMASS 659.124824438 |
− | AVERAGEMASS 659.5251800000001 | + | AVERAGEMASS 659.5251800000001 |
− | SMILES c(c5O)c(cc(c5O)O)c(c2OC(C3OC(=O)c(c4)cc(c(c4O)O)O)OC(COC(C)=O)C(C3O)O)[o+1]c(c1)c(c2)c(O)cc1O | + | SMILES c(c5O)c(cc(c5O)O)c(c2OC(C3OC(=O)c(c4)cc(c(c4O)O)O)OC(COC(C)=O)C(C3O)O)[o+1]c(c1)c(c2)c(O)cc1O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 47 51 0 0 0 0 0 0 0 0999 V2000 -3.6061 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 1.3309 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.0283 1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 2.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -1.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 3.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -1.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -2.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -2.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -3.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -1.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -1.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -3.3354 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 13 21 1 0 0 0 0 15 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 30 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 40 45 1 0 0 0 0 38 46 1 0 0 0 0 46 47 2 0 0 0 0 33 46 1 0 0 0 0 26 18 1 0 0 0 0 S SKP 8 ID FL7AAGGA0014 KNApSAcK_ID C00014788 NAME Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) CAS_RN 197250-30-9 FORMULA C30H27O17 EXACTMASS 659.124824438 AVERAGEMASS 659.5251800000001 SMILES c(c5O)c(cc(c5O)O)c(c2OC(C3OC(=O)c(c4)cc(c(c4O)O)O)OC(COC(C)=O)C(C3O)O)[o+1]c(c1)c(c2)c(O)cc1O M END