Mol:FL7AAGGL0016
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 39 42 0 0 0 0 0 0 0 0999 V2000 | + | 39 42 0 0 0 0 0 0 0 0999 V2000 |
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− | -1.7564 1.1008 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.7564 1.1008 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
− | -0.6440 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6440 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 0.4900 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4900 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4900 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4900 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0770 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0770 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6440 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6440 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9814 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9814 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0568 2.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0568 2.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8690 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8690 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7840 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7840 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7189 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7189 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4507 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4507 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9665 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9665 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4854 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4854 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7537 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7537 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2378 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2378 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2207 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2207 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3795 -0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3795 -0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 2.0350 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0350 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0770 2.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0770 2.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4363 -1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4363 -1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4363 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4363 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9211 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9211 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8695 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8695 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0568 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0568 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3873 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3873 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 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 |
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− | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
− | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
− | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
− | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 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 |
− | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
− | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
− | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
− | 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 |
− | 13 36 1 0 0 0 0 | + | 13 36 1 0 0 0 0 |
− | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
− | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
− | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAGGL0016 | + | ID FL7AAGGL0016 |
− | KNApSAcK_ID C00006877 | + | KNApSAcK_ID C00006877 |
− | NAME Delphinidin 3-(6''-malonylglucoside) | + | NAME Delphinidin 3-(6''-malonylglucoside) |
− | CAS_RN 122856-09-1 | + | CAS_RN 122856-09-1 |
− | FORMULA C24H23O15 | + | FORMULA C24H23O15 |
− | EXACTMASS 551.103695066 | + | EXACTMASS 551.103695066 |
− | AVERAGEMASS 551.4304199999999 | + | AVERAGEMASS 551.4304199999999 |
− | SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c(O)4)O)O)2)cc(c3O)c(cc(c3)O)[o+1]2)C(C(O)1)O | + | SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c(O)4)O)O)2)cc(c3O)c(cc(c3)O)[o+1]2)C(C(O)1)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/ 39 42 0 0 0 0 0 0 0 0999 V2000 -3.4253 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 1.1008 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.6440 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 2.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -0.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 2.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -2.7372 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 13 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 S SKP 8 ID FL7AAGGL0016 KNApSAcK_ID C00006877 NAME Delphinidin 3-(6''-malonylglucoside) CAS_RN 122856-09-1 FORMULA C24H23O15 EXACTMASS 551.103695066 AVERAGEMASS 551.4304199999999 SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c(c(c4)cc(c(c(O)4)O)O)2)cc(c3O)c(cc(c3)O)[o+1]2)C(C(O)1)O M END