Identification

PhytoHub ID
PHUB000545
Name
4-p-Coumaroylquinic acid
Systematic Name
Synonyms
Not Available
CAS Number
Not Available
Average Mass
338.312
Monoisotopic Mass
338.10016754
Chemical Formula
C16H18O8
IUPAC Name
1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
XWRHBGVVCOSNKO-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+
SMILES
OC1CC(O)(CC(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.54e+00 g/l
LogS (ALOGPS)
-1.98
LogP (ALOGPS)
0.12
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
144.51999999999998
Refractivity
81.25380000000001
Polarizability
31.85553255735008
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2461604273068594
pKa (strongest acidic)
3.401442035671778

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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