Livestock Metabolome Database: Showing metabocard for 3-Hydroxyvaleric acid (LMDB00174)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:43:59 UTC

Update Date

2016-07-20 20:57:21 UTC

Lmdb

LMDB00174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxyvaleric acid

Description

3-Hydroxyvaleric acid, also known as 3-hydroxyvalerate or 3-hydroxy-pentanoic acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on 3-Hydroxyvaleric acid.

Structure

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

Synonyms

Value	Source
3-Hydroxy valeric acid	ChEBI
3-Hydroxy-pentanoic acid	ChEBI
3-Hydroxy-valeric acid	ChEBI
beta-Hydroxypentanoic acid	ChEBI
beta-Hydroxyvaleric acid	ChEBI
3-Hydroxy valerate	Generator
3-Hydroxy-pentanoate	Generator
3-Hydroxy-valerate	Generator
b-Hydroxypentanoate	Generator
b-Hydroxypentanoic acid	Generator
beta-Hydroxypentanoate	Generator
Β-hydroxypentanoate	Generator
Β-hydroxypentanoic acid	Generator
b-Hydroxyvalerate	Generator
b-Hydroxyvaleric acid	Generator
beta-Hydroxyvalerate	Generator
Β-hydroxyvalerate	Generator
Β-hydroxyvaleric acid	Generator
3-Hydroxyvalerate	Generator
3-Hydroxy-N-valerate	HMDB
3-Hydroxy-N-valeric acid	HMDB
3-Hydroxypentanoate	HMDB
3-Hydroxypentanoic acid	HMDB
b-Hydroxy-N-valerate	HMDB
b-Hydroxy-N-valeric acid	HMDB
beta-Hydroxy-N-valerate	HMDB
beta-Hydroxy-N-valeric acid	HMDB
3-Hydroxyvaleric acid	ChEBI

Chemical Formula

C₅H₁₀O₃

Average Molecular Weight

118.1311

Monoisotopic Molecular Weight

118.062994186

IUPAC Name

3-hydroxypentanoic acid

Traditional Name

β-hydroxyvaleric acid

CAS Registry Number

10237-77-1

SMILES

CCC(O)CC(O)=O

InChI Identifier

InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChI Key

REKYPYSUBKSCAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050008 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

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
logP	0.04	ALOGPS
logP	0.14	ChemAxon
logS	0.5	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.99 m³·mol⁻¹	ChemAxon
Polarizability	11.95 Å³	ChemAxon
Number of Rings	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-fde9571755e6d3cddae3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9510000000-9d8e25ae920466d4c511	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0gbc-9400000000-3dae3f739ba9de64475a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-9000000000-ec468e42a003a1f180bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-5900000000-a1bc76022730f161dafc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc0-9400000000-bc4545952d0dabaa0a91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-e1433bba6aff8e1d8496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-8900000000-454a4b12b6ccf58bb2bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9200000000-3b62dff2b7068de77729	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-566ee0bbfee795fa4ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-435f90759fee859167e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-df01d36c99bd2c33adbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-d49658fb47ced2654501	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-b0042e4aafbb3d04f7f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-25c5b53ebb683b2d03de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5a37df2c9eb026290f1f	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	24070026	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0000531

FooDB ID

FDB022099

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

5516

PDB ID

Not Available

Wikipedia Link

3-Hydroxypentanoic_acid

Chemspider ID

96952

ChEBI ID

139272

PubChem Compound ID

107802

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sweetman L, Weyler W, Nyhan WL, de Cespedes C, Loria AR, Estrada Y: Abnormal metabolites of isoleucine in a patient with propionyl-CoA carboxylase deficiency. Biomed Mass Spectrom. 1978 Mar;5(3):198-207. [630060 ]

Showing metabocard for 3-Hydroxyvaleric acid (LMDB00174)

Structure for LMDB00174 (3-Hydroxyvaleric acid)