Bovine Metabolome Database: Showing metabocard for 3-Phenylbutyric acid (BMDB0001955)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:49:04 UTC

Update Date

2020-04-22 15:09:09 UTC

BMDB ID

BMDB0001955

Secondary Accession Numbers

BMDB01955

Metabolite Identification

Common Name

3-Phenylbutyric acid

Description

3-Phenylbutyric acid, also known as (RS)-3-phenylbutanoate or 3-phenylbutyrate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Phenylbutyric acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phenylbutyrate	Generator
3-Phenylbutiric acid	HMDB
3-Phenylbutirate	HMDB
(RS)-3-Phenylbutanoate	HMDB
(RS)-3-Phenylbutanoic acid	HMDB
3-Phenylbutanoate	HMDB
3-Phenylbutanoic acid	HMDB
b-Methylbenzenepropanoate	HMDB
b-Methylbenzenepropanoic acid	HMDB
b-Methylhydrocinnamate	HMDB
b-Methylhydrocinnamic acid	HMDB
b-Phenyl-N-butyrate	HMDB
b-Phenyl-N-butyric acid	HMDB
b-Phenylbutyrate	HMDB
b-Phenylbutyric acid	HMDB
beta-Methylbenzenepropanoate	HMDB
beta-Methylbenzenepropanoic acid	HMDB
beta-Methylhydrocinnamate	HMDB
beta-Methylhydrocinnamic acid	HMDB
beta-Phenyl-N-butyrate	HMDB
beta-Phenyl-N-butyric acid	HMDB
beta-Phenylbutyrate	HMDB
beta-Phenylbutyric acid	HMDB
3-PB	HMDB
3-Phenylbutyric acid	MeSH

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

IUPAC Name

3-phenylbutanoic acid

Traditional Name

β-phenylbutyric acid

CAS Registry Number

4593-90-2

SMILES

CC(CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChI Key

ZZEWMYILWXCRHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
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

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	39 - 37 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.18	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	2.47	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.52 m³·mol⁻¹	ChemAxon
Polarizability	17.48 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)	splash10-0a4i-3900000000-423d6d32dc253ecb2d28	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3900000000-423d6d32dc253ecb2d28	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-ee10bd457245240974c6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-6910000000-8c0a5b2f7b10413ec29e	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
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)	splash10-0udi-0900000000-803416460510d3efd676	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0udi-4900000000-a703bcd75148add4b726	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9300000000-4d507dc7d650908807eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0900000000-464ae51a2426beafa36e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-4e0d66a3ecda37eaae7a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-6900000000-b5a52c63793f6efc562a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0900000000-ca4a300620b197729712	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-0900000000-1fdc2e71f61a532b146b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pvm-9800000000-763de4b71f394fc90789	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-b25e5438d8bf2d82f901	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-932a4cd434d1682534bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9100000000-befd9306f52f97ef560b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-da2ac7c18ef5f321d724	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-63cd15f2058ca270ffd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9400000000-35ede8ec3305c43d9b7b	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

Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0001955

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022762

KNApSAcK ID

Not Available

Chemspider ID

19513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium phenylbutyrate

METLIN ID

6399

PubChem Compound

20724

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Phenylbutyric acid (BMDB0001955)

Structure for BMDB0001955 (3-Phenylbutyric acid)