Livestock Metabolome Database: Showing metabocard for Valerylcarnitine (LMDB00581)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:53:01 UTC

Update Date

2021-04-30 20:57:41 UTC

Lmdb

LMDB00581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valerylcarnitine

Description

Valerylcarnitine, also known as pentanoylcarnitine or C5-carnitine, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Valerylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

Synonyms

Value	Source
Valeryl-L-carnitine	HMDB
O-Valeroyl-L-carnitine	HMDB
Pentanoylcarnitine	HMDB
Pentanoyl-L-carnitine	HMDB
C5-Carnitine	HMDB
Valeryl L-carnitine	HMDB
Valerylcarnitine	HMDB
Acylcarnitine C5:0	HMDB
C5:0 Carnitine	HMDB
Valeryl carnitine	HMDB

Chemical Formula

C₁₂H₂₃NO₄

Average Molecular Weight

245.3153

Monoisotopic Molecular Weight

245.162708229

IUPAC Name

[(2R)-3-carboxy-2-(pentanoyloxy)propyl]trimethylazanium

Traditional Name

[(2R)-3-carboxy-2-(pentanoyloxy)propyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1

InChI Key

VSNFQQXVMPSASB-JTQLQIEISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Amine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected and 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	-1.5	ALOGPS
logP	-2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	75.63 m³·mol⁻¹	ChemAxon
Polarizability	27.22 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002e-3970000000-cc02ad11bb556d164db7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f77-4900000000-d82ced3e04580715d2b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9500000000-7d159481020574a579a0	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk
Plasma
Ruminal Fluid
Serum

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11913692	details
Plasma	Detected and Quantified	0.064 +/- 0.018 uM	Not Available	Bovine	25875852	details
Plasma	Detected and Quantified	0.04 +/- 0.03 uM	Not Available	Bovine	24630653	details
Plasma	Detected and Quantified	0.09 +/- 0.04 uM	Not Available	Bovine	24630653	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	20231903	details
Ruminal Fluid	Detected and Quantified	0.046 +/- 0.011 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Serum	Detected and Quantified	0.1463 +/- 0.0329 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1495 +/- 0.0371 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1853 +/- 0.061 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.158 +/- 0.0738 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1559 +/- 0.048 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1415 +/- 0.0334 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1793 +/- 0.0572 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.14 +/- 0.05 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Caprine	24214495	details
Serum	Detected and Quantified	0.1663 +/- 0.0436 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1805 +/- 0.0425 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.1349 +/- 0.0227 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.157 +/- 0.0487 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.173 +/- 0.0398 uM	Normal	Ovine	Goldansaz et al.,...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0013128

FooDB ID

FDB029301

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

17353685

ChEBI ID

85095

PubChem Compound ID

10157322

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

Not Available

Showing metabocard for Valerylcarnitine (LMDB00581)

Structure for LMDB00581 (Valerylcarnitine)