Mol:FL63AGNS0011
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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− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
− | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
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− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 35 1 0 0 0 0 | + | 41 35 1 0 0 0 0 |
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− | 39 43 1 0 0 0 0 | + | 39 43 1 0 0 0 0 |
− | 40 44 1 0 0 0 0 | + | 40 44 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63AGNS0011 | + | ID FL63AGNS0011 |
− | KNApSAcK_ID C00008889 | + | KNApSAcK_ID C00008889 |
− | NAME Epigallocatechin 3,4',-di-O-gallate | + | NAME Epigallocatechin 3,4',-di-O-gallate |
− | CAS_RN 89013-67-2 | + | CAS_RN 89013-67-2 |
− | FORMULA C29H22O15 | + | FORMULA C29H22O15 |
− | EXACTMASS 610.095870034 | + | EXACTMASS 610.095870034 |
− | AVERAGEMASS 610.4759799999999 | + | AVERAGEMASS 610.4759799999999 |
− | SMILES c(C(C4OC(c(c5)cc(c(c5O)O)O)=O)Oc(c3)c(C4)c(cc(O)3)O)(c1)cc(O)c(OC(=O)c(c2)cc(c(c2O)O)O)c1O | + | SMILES c(C(C4OC(c(c5)cc(c(c5O)O)O)=O)Oc(c3)c(C4)c(cc(O)3)O)(c1)cc(O)c(OC(=O)c(c2)cc(c(c2O)O)O)c1O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -3.4572 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 0.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 0.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 2.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -1.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -2.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -3.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 0.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 2.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 3.4306 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 9 12 1 6 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 28 21 1 0 0 0 0 24 31 1 0 0 0 0 8 20 1 6 0 0 0 15 32 1 0 0 0 0 14 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 35 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 S SKP 8 ID FL63AGNS0011 KNApSAcK_ID C00008889 NAME Epigallocatechin 3,4',-di-O-gallate CAS_RN 89013-67-2 FORMULA C29H22O15 EXACTMASS 610.095870034 AVERAGEMASS 610.4759799999999 SMILES c(C(C4OC(c(c5)cc(c(c5O)O)O)=O)Oc(c3)c(C4)c(cc(O)3)O)(c1)cc(O)c(OC(=O)c(c2)cc(c(c2O)O)O)c1O M END