Mol:FL63AGNS0018
From Metabolomics.JP
(Difference between revisions)
(New page: Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 0.0051 1.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.2112 ...) |
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| Line 72: | Line 72: | ||
30 33 1 0 | 30 33 1 0 | ||
29 30 1 0 | 29 30 1 0 | ||
| − | S SKP | + | S SKP 7 |
ID FL63AGNS0018 | ID FL63AGNS0018 | ||
| + | NAME (-)-Gallocatechin 3-gallate | ||
| + | CAS_RN 4233-96-9 | ||
FORMULA C22H18O11 | FORMULA C22H18O11 | ||
EXACTMASS 458.084911418 | EXACTMASS 458.084911418 | ||
| + | AVERAGEMASS | ||
| + | SMILES | ||
AVERAGEMASS 458.37172000000004 | AVERAGEMASS 458.37172000000004 | ||
SMILES Oc(c4)cc(O1)c(c(O)4)CC(OC(=O)c(c3)cc(O)c(O)c(O)3)C1c(c2)cc(O)c(O)c(O)2 | SMILES Oc(c4)cc(O1)c(c(O)4)CC(OC(=O)c(c3)cc(O)c(O)c(O)3)C1c(c2)cc(O)c(O)c(O)2 | ||
M END | M END | ||
Revision as of 13:14, 24 December 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
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2.1545 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13 18 1 0
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21 24 1 0
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13 14 1 0
20 21 1 0
1 25 1 1
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28 30 2 0
28 31 1 0
29 32 1 0
30 33 1 0
29 30 1 0
S SKP 7
ID FL63AGNS0018
NAME (-)-Gallocatechin 3-gallate
CAS_RN 4233-96-9
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS
SMILES
AVERAGEMASS 458.37172000000004
SMILES Oc(c4)cc(O1)c(c(O)4)CC(OC(=O)c(c3)cc(O)c(O)c(O)3)C1c(c2)cc(O)c(O)c(O)2
M END
