ContaminantDB: 2-Hydroxyhexadecanoylcarnitine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:16:24 UTC

Update Date

2016-11-09 01:22:25 UTC

Accession Number

CHEM041193

Identification

Common Name

2-Hydroxyhexadecanoylcarnitine

Class

Small Molecule

Description

A human metabolite taken as a putative food compound of mammalian origin [HMDB]

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Hydroxyhexadecanoylcarnitine	HMDB
a-Hydroxypalmitoylcarnitine	HMDB
alpha-Hydroxyhexadecanoylcarnitine	HMDB
alpha-Hydroxypalmitoylcarnitine	HMDB

Chemical Formula

C₂₃H₄₅NO₅

Average Molecular Mass

415.607 g/mol

Monoisotopic Mass

415.330 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

(4S)-4-[(2-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate

SMILES

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

InChI Identifier

InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23(28)29-21(24(2,3)4)18-19-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1

InChI Key

ALAYOLIEZSXQPY-LBAQZLPGSA-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
Monosaccharide
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
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.4e-05 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.49	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-3.8	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	20	ChemAxon
Refractivity	138.5 m³·mol⁻¹	ChemAxon
Polarizability	51.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5941000000-b0319f34aab020f87950	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-7901100000-886b24348ed9b0208b50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r2-1319400000-68a89a529efd18a22a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2910000000-07bf145106b7f6ac1036	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-4910000000-e28111f8f3c8bb2b560b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0060900000-46e188163b0c92c9599a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0192100000-606c9e0fbb8dd9eb3ee3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-4490000000-058a49553e8417b2864d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB029397

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

53481693

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Hydroxyhexadecanoylcarnitine (CHEM041193)

Structure for CHEM041193: 2-Hydroxyhexadecanoylcarnitine