Identification

PhytoHub ID
PHUB001920
Name
3'-Methoxy-4'-hydroxyphenylacetic acid
Systematic Name
3′-Methoxy-4′-hydroxyphenylacetic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
InChI Key
QRMZSPFSDQBLIX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
SMILES
COC1=CC(CC(O)=O)=CC=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.72e+00 g/l
LogS (ALOGPS)
-1.83
LogP (ALOGPS)
1.02
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
66.76
Refractivity
45.8097
Polarizability
17.727249614926905
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.892538176084046
pKa (strongest acidic)
3.7448569898637887
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
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["monocarboxylic acid", "monomethoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "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 ether", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid 3'-Methoxy-4'-hydroxyphenylacetic acidhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H10O4182.057908802 Publications
Orange flavanones 3'-Methoxy-4'-hydroxyphenylacetic acidhumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C9H10O4182.057908802 Detailed Intervention Studies Publications
Black tea Flavan-3-ols 3'-Methoxy-4'-hydroxyphenylacetic acidhumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C9H10O4182.057908802 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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