Livestock Metabolome Database: Showing metabocard for Hydroxyhexadecenoylcarnitine (LMDB01012)

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

Record Information

Version

1.0

Creation Date

2016-08-06 05:39:29 UTC

Update Date

2020-03-13 18:13:04 UTC

Lmdb

LMDB01012

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxyhexadecenoylcarnitine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-(9Z)-hexadecenoylcarnitine	HMDB
3-Hydroxy-9(Z)-hexadecenoylcarnitine	HMDB
3-Hydroxyhexadecenoylcarnitine	HMDB
Hydroxyhexadecenoyl-L-carnitine	HMDB
(4S)-4-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoic acid	Generator

Chemical Formula

C₂₃H₄₃NO₅

Average Molecular Weight

413.5912

Monoisotopic Molecular Weight

413.314123491

IUPAC Name

(4S)-4-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate

Traditional Name

(4S)-4-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-/t20?,21-/m0/s1

InChI Key

WAGYLURELCUJPG-RPZXQYRRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Organonitrogen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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	-0.01	ALOGPS
logP	0.77	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	139.64 m³·mol⁻¹	ChemAxon
Polarizability	49.16 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	splash10-0006-4941000000-b930da05f9d9cd0925ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9822100000-c7a39c55b0d9202c87fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-1219200000-9eb0d1d79370b55a9ede	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2921000000-8a2be2fb37dbfb4d624c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3910000000-73d1bad70fcd7895f634	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0050900000-9f61394a0f73ce0f5c10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1192100000-aa3df2aa1bf0216dbb4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kfx-5290000000-da7acd1def0bbec8c13f	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	0.01 +/- 0 uM	Not Available	Ovine	Candidate serum m...	details

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB029393

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

53481685

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 Hydroxyhexadecenoylcarnitine (LMDB01012)

Structure for LMDB01012 (Hydroxyhexadecenoylcarnitine)