Bovine Metabolome Database: Showing metabocard for 3-Hydroxyvaleric acid (BMDB0000531)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:32:17 UTC

Update Date

2020-04-22 15:04:01 UTC

BMDB ID

BMDB0000531

Secondary Accession Numbers

BMDB00531

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

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Cytoplasm

Physical Properties

State

Solid

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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-fde9571755e6d3cddae3	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9510000000-9d8e25ae920466d4c511	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 (TMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0gbc-9400000000-3dae3f739ba9de64475a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-9000000000-ec468e42a003a1f180bb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-5900000000-a1bc76022730f161dafc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc0-9400000000-bc4545952d0dabaa0a91	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-e1433bba6aff8e1d8496	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-8900000000-454a4b12b6ccf58bb2bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9200000000-3b62dff2b7068de77729	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-566ee0bbfee795fa4ab8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-435f90759fee859167e3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-df01d36c99bd2c33adbb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-d49658fb47ced2654501	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-b0042e4aafbb3d04f7f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-25c5b53ebb683b2d03de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5a37df2c9eb026290f1f	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Cytoplasm

Biospecimen Locations

Blood

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Sub/clinical ketosis	PMID: 24070026	details

External Links

HMDB ID

HMDB0000531

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022099

KNApSAcK ID

Not Available

Chemspider ID

96952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Hydroxypentanoic_acid

METLIN ID

5516

PubChem Compound

107802

PDB ID

Not Available

ChEBI ID

139272

References

Synthesis Reference

Manufacture of b-hydroxyvaleric acid. Jpn. Kokai Tokkyo Koho (1982), 3 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Hydroxyvaleric acid (BMDB0000531)

Structure for BMDB0000531 (3-Hydroxyvaleric acid)