3-p-Coumaroylquinic acid
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3-p-Coumaroylquinic acid
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CAS No:
1899-30-5
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Formula:
C16H18O8
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Chemical Name:
3-p-Coumaroylquinic acid
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Synonyms:
Cyclohexanecarboxylic acid,1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-,(1S,3R,4R,5R)-;Cinnamic acid,p-hydroxy-,3-ester with 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;Cyclohexanecarboxylic acid,1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-,[1S-(1α,3α,4α,5β)]-;Cyclohexanecarboxylic acid,1,3,4-trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-,(1S,3R,4R,5R)-;(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylic acid;3-p-Coumaroylquinic acid;3-O-p-Coumarylquinic acid;3-p-Coumarylquinic acid;3-O-p-Coumaroylquinic acid;19030-00-3;19030-11-6
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CAS No:
Description
5-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
Characteristics
145 Ų
1.55±0.1 g/cm3
247-248 °C @ Solvent: Water
613.2±55.0 °C(Predicted)
3.91±0.50
Computed Properties
Molecular Weight:338.31
XLogP3:-0.1
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:5
Exact Mass:338.10016753
Monoisotopic Mass:338.10016753
Topological Polar Surface Area:145
Heavy Atom Count:24
Complexity:496
Defined Atom Stereocenter Count:4
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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