Mol:FL63ACNS0021
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
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| − | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
| − | 17 43 1 0 0 0 0 | + | 17 43 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0021 | + | ID FL63ACNS0021 |
| − | KNApSAcK_ID C00008881 | + | KNApSAcK_ID C00008881 |
| − | NAME Catechin 7,4'-di-O-gallate | + | NAME Catechin 7,4'-di-O-gallate |
| − | CAS_RN 110784-25-3 | + | CAS_RN 110784-25-3 |
| − | FORMULA C29H22O14 | + | FORMULA C29H22O14 |
| − | EXACTMASS 594.100955412 | + | EXACTMASS 594.100955412 |
| − | AVERAGEMASS 594.47658 | + | AVERAGEMASS 594.47658 |
| − | SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2 | + | SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2 |
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
-1.3204 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7819 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 0.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8586 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0021
KNApSAcK_ID C00008881
NAME Catechin 7,4'-di-O-gallate
CAS_RN 110784-25-3
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2
M END
