(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
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![(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/4e57886ff1fc46d3a2733d80a36a2a29.png "(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid")
(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
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CAS No:
95719-52-1
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Formula:
C21H18O13
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Chemical Name:
(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
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Synonyms:
3-O-Digalloylshikimic acid;CHEMBL39413;95719-52-1;(3R,4R,5R)-5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}oxy)-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid;DTXSID70914842;BDBM50260543;(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid;(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid;5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}oxy)-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid;Benzoic acid, 3,4(or 3,5)-dihydroxy-5(or 4)-[(3,4,5-trihydroxybenzoyl)oxy]-, 3-carboxy-5,6-dihydroxy-3-cyclohexen-1-yl ester, [1R-(1.alpha.,5.beta.,6.beta.)]-
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CAS No:
(3R,4R,5R)-5-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid Basic Attributes
478.4 g/mol
478.07474062 g/mol
Computed Properties
Molecular Weight:478.4
XLogP3:0.1
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:801
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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