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Showing metabocard for 3-Methoxybenzoic acid (HMDB32606)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version3.6
Creation Date2012-09-11 17:50:45 UTC
Update Date2017-03-02 21:37:29 UTC
HMDB IDHMDB32606
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methoxybenzoic acid
Description3-Methoxybenzoic acid is a flavouring ingredient for foods. 3-Methoxybenzoic acid is a food additive listed in the EAFUS food Additive Database (Jan. 2001) 3-Methoxybenzoic acid belongs to the family of Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Methoxy-benzoic acidChEMBL
3-Methoxy-benzoateGenerator
3-MethoxybenzoateGenerator
3-Anisic acidHMDB
BENZOIC ACID,3-methoxyHMDB
FEMA 3944HMDB
m-Anisic acidHMDB
m-Anisic acid, 8ciHMDB
m-Methoxybenzoic acidHMDB
m-Methylsalicylic acidHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name3-methoxybenzoic acid
Traditional NameM-methoxybenzoic acid
CAS Registry Number586-38-9
SMILES
COC1=CC=CC(=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyXHQZJYCNDZAGLW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentM-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • M-methoxybenzoic acid or derivatives
  • Benzoic acid
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Flavoring Agent
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point110.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.02Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.48 mg/mLALOGPS
logP1.61ALOGPS
logP1.47ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m3·mol-1ChemAxon
Polarizability14.94 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 - LC-ESI-QTOF , positivesplash10-0a4i-0900000000-e0c6a3f7aaa842aa4badView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4l-5900000000-a0afd60ad86f2abdcac1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-052f-9500000000-abf572c0a09b4666de1eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9300000000-6d3d537fa07182bf201cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-9200000000-dadce70b2d50285cc137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.444 +/- 1.369 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.053 +/- 0.018 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified3.049 +/- 1.606 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified3.626 +/- 1.66 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.053 +/- 0.01 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.033 +/- 0.007 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.12 +/- 0.01 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.068 +/- 0.049 uMAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.063 +/- 0.033 umol/mmol creatinineAdult (>18 years old)Male
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 IDFDB010546
KNApSAcK IDNot Available
Chemspider ID10977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB32606
Metagene LinkHMDB32606
METLIN IDNot Available
PubChem Compound11461
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .