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/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
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| − | 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
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-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
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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
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2.7823 3.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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40 41 2 0 0 0 0
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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
