Identification

PhytoHub ID
PHUB001168
Name
Dihydroferulic acid
Systematic Name
3-(4'-hydroxy-3'-methoxyphenyl)propanoic acid
Synonyms
  • 3-(3'-Methoxy-4'-hydroxyphenyl)propionic acid
  • 3-(4-Hydroxy-3-methoxyphenyl)dihydrocinnamic acid
  • 3-(4-Hydroxy-3-methoxyphenyl)propanoic acid
  • 3-(4-hydroxy-3-methoxyphenyl)propionic acid
  • 3-(4'-hydroxy-3'-methoxyphenyl)propionic acid
  • hydroferulic acid
CAS Number
1135-23-5
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
3-(4-hydroxy-3-methoxyphenyl)propanoic acid
InChI Key
BOLQJTPHPSDZHR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
SMILES
COC1=CC(CCC(O)=O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.30e+00 g/l
LogS (ALOGPS)
-2.18
LogP (ALOGPS)
1.03
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.76
Refractivity
50.41070000000001
Polarizability
19.86026054661764
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892121858205717
pKa (strongest acidic)
3.9524008986487043
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Dihydrocaffeic acidPolyphenolsPhenolic acidsPhenolic acids subclass not specifiedShow Food Phytochemical
Ferulic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Yerba mate Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Coffee hydroxycinnamatesPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenylpropanoic acids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Phenylpropanoic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["monocarboxylic acid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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