Identification

PhytoHub ID
PHUB000541
Name
4-Feruloylquinic acid
Systematic Name
Synonyms
Not Available
CAS Number
Not Available
Average Mass
368.338
Monoisotopic Mass
368.110732224
Chemical Formula
C17H20O9
IUPAC Name
1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
InChI Key
VTMFDSJJVNQXLT-HWKANZROSA-N
InChI Identifier
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+
SMILES
COC1=CC(\C=C\C(=O)OC2C(O)CC(O)(CC2O)C(O)=O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.80e+00 g/l
LogS (ALOGPS)
-2.12
LogP (ALOGPS)
0.23
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
153.74999999999997
Refractivity
87.717
Polarizability
35.785892972194695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2461604273068843
pKa (strongest acidic)
3.3901613220591775

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

Record IDSourceDescriptionView
PM007414ReSpectN/A Spectrum - 35V, [M-H]-View Spectra

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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