Livestock Metabolome Database: Showing metabocard for Hydroxyvalerylcarnitine (LMDB01080)

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

Record Information

Version

1.0

Creation Date

2016-08-08 18:11:24 UTC

Update Date

2020-03-13 18:13:05 UTC

Lmdb

LMDB01080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxyvalerylcarnitine

Description

Hydroxyvalerylcarnitine belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms). Hydroxyvalerylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3S)-3-[(1,3-Dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoic acid	Generator

Chemical Formula

C₁₂H₂₅NO₅

Average Molecular Weight

263.3306

Monoisotopic Molecular Weight

263.173272915

IUPAC Name

(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

(3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/t9?,10-,12?/m0/s1

InChI Key

PSRQDLCMEPQOQH-YZRBJQDESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Fatty acids and conjugates

Alternative Parents

Substituents

Fatty acid
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid salt
Hemiacetal
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic salt
Organic zwitterion
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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	-2.4	ALOGPS
logP	-4.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.95 m³·mol⁻¹	ChemAxon
Polarizability	28.19 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	splash10-00di-9100000000-0d9b9c58fae0053ae357	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9101000000-ee918b1dcffad95b4ce8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ow-2590000000-0c825f3e3fe8f2dcd027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-2910000000-95bef5169aae254fe779	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-9700000000-0da538460e26a1ed2756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-e65a3ec4f8debfbe197e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-114i-7980000000-ed252bb7f71736ee35e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zml-9500000000-b60368e60f60d790f3b8	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Plasma
Serum

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	20231903	details
Serum	Detected and Quantified	0.06 +/- 0.03 uM	Not Available	Ovine	Candidate serum m...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0013132

FooDB ID

FDB029305

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

53481699

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 Hydroxyvalerylcarnitine (LMDB01080)

Structure for LMDB01080 (Hydroxyvalerylcarnitine)