4-Caffeoylquinic acid
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4-Caffeoylquinic acid
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CAS No:
905-99-7
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Formula:
C16H18O9
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Chemical Name:
4-Caffeoylquinic acid
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Synonyms:
Cyclohexanecarboxylic acid,4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-,(1α,3R,4α,5R)-;Cyclohexanecarboxylic acid,4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-,[1R-(1α,3α,4α,5β)]-;Cinnamic acid,3,4-dihydroxy-,4-carboxy-2,4,6-trihydroxycyclohexyl ester;Cyclohexanecarboxylic acid,4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-,(1α,3R,4α,5R)-;(1α,3R,4α,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid;4-Caffeoylquinic acid;4-O-Caffeoylquinic acid;Quinic acid 4-O-caffeate;Cryptochlorogenic acid;110025-93-9;17608-52-5;35906-35-5
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CAS No:
Description
Cryptochlorogenic acid is a natural product.
4-O-trans-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (+)-quinic acid and a trans-caffeic acid.
Computed Properties
Molecular Weight:354.31
XLogP3:-0.4
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:5
Exact Mass:354.09508215
Monoisotopic Mass:354.09508215
Topological Polar Surface Area:165
Heavy Atom Count:25
Complexity:520
Defined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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