Mol:FL63ACNS0019
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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− | 37 43 1 0 0 0 0 | + | 37 43 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63ACNS0019 | + | ID FL63ACNS0019 |
− | KNApSAcK_ID C00008879 | + | KNApSAcK_ID C00008879 |
− | NAME Catechin 5,4'-di-O-gallate | + | NAME Catechin 5,4'-di-O-gallate |
− | CAS_RN - | + | CAS_RN - |
− | FORMULA C29H22O14 | + | FORMULA C29H22O14 |
− | EXACTMASS 594.100955412 | + | EXACTMASS 594.100955412 |
− | AVERAGEMASS 594.47658 | + | AVERAGEMASS 594.47658 |
− | SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)O | + | SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)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/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.1391 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 -1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 -2.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -1.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -3.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 3.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.1609 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 1 0 0 0 9 13 1 6 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 36 37 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 34 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 S SKP 8 ID FL63ACNS0019 KNApSAcK_ID C00008879 NAME Catechin 5,4'-di-O-gallate CAS_RN - FORMULA C29H22O14 EXACTMASS 594.100955412 AVERAGEMASS 594.47658 SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)O M END