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Record Information
Version3.6
Creation Date2009-03-09 11:32:09 UTC
Update Date2016-02-11 01:22:12 UTC
HMDB IDHMDB11751
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methoxybenzenepropanoic acid
Description3-Methoxybenzenepropanoic acid is a naturally occurring human metabolite, It is an organic acid and excreted in human urine (PMID: 8087979 ).
Structure
Thumb
Synonyms
ValueSource
3-(3-Methoxyphenyl)propanoateHMDB
3-(3-Methoxyphenyl)propanoic acidHMDB
3-(3-Methoxyphenyl)propionateHMDB
3-(3-Methoxyphenyl)propionic acidHMDB
3-(m-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionic acidHMDB
3-MethoxybenzenepropanoateHMDB
3-MethoxybenzenepropionateHMDB
3-Methoxybenzenepropionic acidHMDB
3-MethoxydihydrocinnamateHMDB
3-Methoxydihydrocinnamic acidHMDB
m-MethoxyhydrocinnamateHMDB
m-Methoxyhydrocinnamic acidHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name3-(3-methoxyphenyl)propanoic acid
Traditional Name3-(3-methoxyphenyl)propanoic acid
CAS Registry Number10516-71-9
SMILES
COC1=CC(CCC(O)=O)=CC=C1
InChI Identifier
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChI KeyInChIKey=BJJQJLOZWBZEGA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 mg/mLALOGPS
logP1.86ALOGPS
logP1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.43 m3·mol-1ChemAxon
Polarizability18.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03dr-0900000000-1792caed7f89fb59e29bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0079-0900000000-f26d185570d3cbe3896eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-05fr-3900000000-5cfcdb647a5d8305f866View in MoNA
1D NMR1H NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot Available
Normal
  • Not Applicable
details
UrineDetected and Quantified3.6 (0.8-26.2) umol/mmol creatinineChildren (1-13 years old)Both
Normal
details
UrineDetected and Quantified2.2 (2.2-2.2) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified3.4 (0.8-11.9) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal
details
UrineDetected and Quantified3.9 (0.6-7.0) umol/mmol creatinineChildren (1-13 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB028423
KNApSAcK IDNot Available
Chemspider ID59714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB11751
Metagene LinkHMDB11751
METLIN IDNot Available
PubChem Compound66336
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [8087979 ]