Bovine Metabolome Database: Showing metabocard for 4-Methoxyphenylacetic acid (BMDB0002072)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:50:52 UTC

Update Date

2020-04-22 15:09:39 UTC

BMDB ID

BMDB0002072

Secondary Accession Numbers

BMDB02072

Metabolite Identification

Common Name

4-Methoxyphenylacetic acid

Description

4-Methoxyphenylacetic acid, also known as 2-(p-anisyl)acetic acid or homoanisic acid, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on 4-Methoxyphenylacetic acid.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(4-Methoxyphenyl)acetic acid	ChEBI
(p-Methoxyphenyl)acetic acid	ChEBI
2-(p-Anisyl)acetic acid	ChEBI
4-Methoxybenzeneacetic acid	ChEBI
Homoanisic acid	ChEBI
p-Methoxy-alpha-toluic acid	ChEBI
p-Methoxyphenylacetic acid	ChEBI
(4-Methoxyphenyl)acetate	Generator
(p-Methoxyphenyl)acetate	Generator
2-(p-Anisyl)acetate	Generator
4-Methoxybenzeneacetate	Generator
Homoanisate	Generator
p-Methoxy-a-toluate	Generator
p-Methoxy-a-toluic acid	Generator
p-Methoxy-alpha-toluate	Generator
p-Methoxy-α-toluate	Generator
p-Methoxy-α-toluic acid	Generator
p-Methoxyphenylacetate	Generator
4-Methoxyphenylacetate	Generator
3-Methoxyphenylacetic acid, potassium salt	MeSH
3-Methoxyphenylacetic acid	MeSH
(4-Methoxy-phenyl)-acetate	HMDB
(4-Methoxy-phenyl)-acetic acid	HMDB
4-Methoxy phenylacetic acid	HMDB
4-Methoxy-benzeneacetate	HMDB
4-Methoxy-benzeneacetic acid	HMDB
homo-P-Anisic acid	HMDB
P-Methoxyphenyl-acetate	HMDB
P-Methoxyphenyl-acetic acid	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

IUPAC Name

2-(4-methoxyphenyl)acetic acid

Traditional Name

4-methoxyphenylacetic acid

CAS Registry Number

104-01-8

SMILES

COC1=CC=C(CC(O)=O)C=C1

InChI Identifier

InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

NRPFNQUDKRYCNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:55501 )
monomethoxybenzene (CHEBI:55501 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	87 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18 mg/mL	Not Available
LogP	1.42	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	1.45	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.83 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-3f38b31d62021162fa79	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-3f38b31d62021162fa79	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-c0ac9a8c960efa14aa9e	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9610000000-827c52ec2601e1848c83	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0900000000-9a07510e862a3a8fbc0f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-4900000000-a51b42c5bcf30f73fa21	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-09ddc34c57dd8f759d36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-dd75ebae080e8172f70b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0900000000-484c747c20eb441a0e70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9500000000-41ce119cf280dbf7526d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-0f38d32c191cd9ba8932	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dj-0900000000-b2cf5d48884871a755b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-55e9339f98026f5943d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1b3f50229a3d0ec9c0bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-2900000000-a9f561b97c1d5a1e6311	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-b841e9a4caa432e86a17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-0900000000-68e12f60465e411079c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-0b3e0467ba9195464cf3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-6f175172d619e7e48374	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0002072

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022832

KNApSAcK ID

Not Available

Chemspider ID

7406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6472

PubChem Compound

7690

PDB ID

Not Available

ChEBI ID

55501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Methoxyphenylacetic acid (BMDB0002072)

Structure for BMDB0002072 (4-Methoxyphenylacetic acid)