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Human Metabolome Database Version 3.5

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Showing metabocard for 3-Methoxybenzenepropanoic acid (HMDB11751)

Record Information
Version 3.5
Creation Date 2009-03-09 05:32:09 -0600
Update Date 2013-02-08 17:27:17 -0700
HMDB ID HMDB11751
Secondary Accession Numbers None
Metabolite Identification
Common Name 3-Methoxybenzenepropanoic acid
Description 3-Methoxybenzenepropanoic acid is a naturally occurring human metabolite, It is an organic acid and excreted in human urine (PMID: 8087979 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 3-(3-Methoxyphenyl)propanoate
  2. 3-(3-Methoxyphenyl)propanoic acid
  3. 3-(3-Methoxyphenyl)propionate
  4. 3-(3-Methoxyphenyl)propionic acid
  5. 3-(m-Methoxyphenyl)propionate
  6. 3-(m-Methoxyphenyl)propionic acid
  7. 3-Methoxybenzenepropanoate
  8. 3-Methoxybenzenepropanoic acid
  9. 3-Methoxybenzenepropionate
  10. 3-Methoxybenzenepropionic acid
  11. 3-Methoxydihydrocinnamate
  12. 3-Methoxydihydrocinnamic acid
  13. m-Methoxyhydrocinnamate
  14. m-Methoxyhydrocinnamic acid
Chemical Formula C10H12O3
Average Molecular Weight 180.2005
Monoisotopic Molecular Weight 180.07864425
IUPAC Name 3-(3-methoxyphenyl)propanoic acid
Traditional IUPAC Name 3-(3-methoxyphenyl)propanoic acid
CAS Registry Number 10516-71-9
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 Key BJJQJLOZWBZEGA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Phenols and Derivatives
Sub Class Anisoles
Other Descriptors
  • Organic Compounds
Substituents
  • Alkyl Aryl Ether
  • Carboxylic Acid
Direct Parent Anisoles
Ontology
Status Detected and Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.7 g/L ALOGPS
LogP 1.86 ALOGPS
LogP 1.9 ChemAxon
LogS -2.41 ALOGPS
pKa (strongest acidic) 4.31 ChemAxon
pKa (strongest basic) -4.8 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 46.53 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 48.43 ChemAxon
Polarizability 18.91 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
1H NMR Spectrum
MS/MS Spectrum Quattro_QQQ 10
MS/MS Spectrum Quattro_QQQ 25
MS/MS Spectrum Quattro_QQQ 40
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Blood Expected and not Quantified
Not Applicable Not Available Not Available Normal Inferred from detection in urine
Urine Detected and Quantified
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3.6 (0.8-26.2) umol/mmol creatinine Children (1-13 year old) Both Normal Children aged 2-6 years
Urine Detected and Quantified
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2.2 (2.2-2.2) umol/mmol creatinine Newborn (0-30 days old) Both Normal Not Available
Urine Detected and Quantified
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3.4 (0.8-11.9) umol/mmol creatinine Adolescent (13-18 years old) Both Normal Children >10 years old
Urine Detected and Quantified
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3.9 (0.6-7.0) umol/mmol creatinine Children (1-13 year old) Both Normal Children aged 6-10 years
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028423
KNApSAcK ID Not Available
Chemspider ID 59714 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB11751 Link_out
Metagene Link HMDB11751 Link_out
METLIN ID Not Available
PubChem Compound 66336 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available