Identification

PhytoHub ID
PHUB000618
Name
Homoveratric acid
Systematic Name
3,4-Dimethoxyphenylacetic acid
Synonyms
  • 2-(3,4-dimethoxyphenyl)acetic acid
  • 3,4-Dimethoxybenzeneacetic acid
  • 3,4-Dimethoxyphenylacetic acid
CAS Number
Not Available
Average Mass
196.202
Monoisotopic Mass
196.073558866
Chemical Formula
C10H12O4
IUPAC Name
2-(3,4-dimethoxyphenyl)acetic acid
InChI Key
WUAXWQRULBZETB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
SMILES
COC1=CC=C(CC(O)=O)C=C1OC
Structure

Calculated Properties

Solubility (ALOGPS)
1.21e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
1.58
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
55.760000000000005
Refractivity
50.292
Polarizability
19.73541977781273
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.5925778261371315
pKa (strongest acidic)
3.861393687418164
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
Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Methoxybenzenes
Direct Parent Name
Dimethoxybenzenes
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["monocarboxylic acid"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP007235MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009678MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010381MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Orange flavanones Homoveratric acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O4196.073558866 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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