Identification

PhytoHub ID
PHUB000534
Name
3-p-Coumaroylquinic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
338.312
Monoisotopic Mass
338.10016754
Chemical Formula
C16H18O8
IUPAC Name
1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
BMRSEYFENKXDIS-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+
SMILES
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.92e+00 g/l
LogS (ALOGPS)
-1.94
LogP (ALOGPS)
0.13
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
144.52
Refractivity
81.25379999999998
Polarizability
32.36502087394128
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231823980915407
pKa (strongest acidic)
3.359492048541407
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Sweet cherryFruit, Drupes PublicationsShow

Metabolism

No metabolism information available

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