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Showing metabocard for Ethyl p-anisate (HMDB0032640)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:56 UTC
Update Date2019-07-23 06:11:25 UTC
HMDB IDHMDB0032640
Secondary Accession Numbers
  • HMDB32640
Metabolite Identification
Common NameEthyl p-anisate
DescriptionEthyl p-anisate, also known as fema 2420, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Ethyl p-anisate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl p-anisate is an aniseed, balsam, and fruity tasting compound. Outside of the human body,.
Structure
Data?1563862285
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ethyl p-anisic acidGenerator
4-Methoxy ethylbenzoateHMDB
Benzoic acid, 4-methoxy-, ethyl esterHMDB
Benzoic acid, p-methoxy-, ethyl esterHMDB
Ethyl 4-methoxybenzoateHMDB
Ethyl anisateHMDB
Ethyl ester OF 4-methoxybenzoic acidHMDB
Ethyl p-anisoateHMDB
Ethyl p-methoxybenzoateHMDB
FEMA 2420HMDB
p-Anisic acid, ethyl esterHMDB
p-Methoxybenzoic acid, ethyl esterHMDB
Ethyl 4-methoxybenzoic acidGenerator
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Nameethyl 4-methoxybenzoate
Traditional Nameethyl 4-methoxybenzoate
CAS Registry Number94-30-4
SMILES
CCOC(=O)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
InChI KeyFHUODBDRWMIBQP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point7 - 8 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.53ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4900000000-7cf2064b76af6cfd64ccSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3900000000-83ce4033728cb10b804bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4900000000-7cf2064b76af6cfd64ccSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3900000000-83ce4033728cb10b804bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-83f045518aec28db9f0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-d632729e9bc2bfebf107Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-75af6ada3e5741f2ae4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-9700000000-358a0c528614708fb888Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-82a063569ec1ceb6ac6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-954533bf363819ead97fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-898d6d41c76e9ee805b0Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010589
KNApSAcK IDNot Available
Chemspider ID21159425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60979
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pritzker D, Kanungo A, Kilicarslan T, Tyndale RF, Sellers EM: Designer drugs that are potent inhibitors of CYP2D6. J Clin Psychopharmacol. 2002 Jun;22(3):330-2. [PubMed:12006905 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94