(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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![(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/5d31185f30024e90b0bb425f3be6f199.png "(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid")
(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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CAS No:
95753-51-8
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Formula:
C21H18O13
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Chemical Name:
(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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Synonyms:
3,4-Di-o-galloylshikimicacid;3,4-Di-O-galloylshikimic acid;ZINC14778984;MCULE-4432827377;(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid;3,4-Di-O-galloylshikimic acid, >=85% (LC/MS-ELSD);(3R,4R,5R)-4,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-3-hydroxycyclohex-1-enecarboxylic acid;95753-51-8;NCGC00385459-01!(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
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CAS No:
(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid Basic Attributes
478.4 g/mol
478.07474062 g/mol
Computed Properties
Molecular Weight:478.4
XLogP3:0.6
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:7
Exact Mass:478.07474062
Monoisotopic Mass:478.07474062
Topological Polar Surface Area:232
Heavy Atom Count:34
Complexity:789
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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