precursor

Showing entry for 3-O-p-Coumaroylquinic acid

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
Similar Structures

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 Phytohub

Food Sources

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

Back