Identification

PhytoHub ID
PHUB002562
Name
3-O-p-Coumaroylquinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
1899-30-5
Average Mass
338.312
Monoisotopic Mass
338.10016754
Chemical Formula
C16H18O8
IUPAC Name
1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
BMRSEYFENKXDIS-UHFFFAOYSA-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)
SMILES
	OC1CC(O)(CC(OC(=O)\C=C/c2ccc(O)cc2)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
32.3743896343223
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318239809154075
pKa (strongest acidic)
3.359492048541407
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
ApricotFruit, Drupes PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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