Identification

PhytoHub ID
PHUB000531
Name
3-Feruloylquinic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
368.338
Monoisotopic Mass
368.110732224
Chemical Formula
C17H20O9
IUPAC Name
1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
RAGZUCNPTLULOL-HWKANZROSA-N
InChI Identifier
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.04e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
0.23
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
153.74999999999997
Refractivity
87.71700000000001
Polarizability
35.393016073505976
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2318239809154075
pKa (strongest acidic)
3.3306011433051217
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
Quinic acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Alpha hydroxy acids and derivatives", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid esters", "Coumaric acids and derivatives", "Cyclohexanols", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Polyols", "Styrenes", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "Cyclohexanol", "Dicarboxylic acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Quinic acid", "Secondary alcohol", "Styrene", "Tertiary alcohol"]

Spectra

Record IDSourceDescriptionView
PM007406ReSpectN/A Spectrum - 35V, [M-H]-View Spectra

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

Back