ContaminantDB: (R)-2-Hydroxyhexadecanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:06:46 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025060

Identification

Common Name

(R)-2-Hydroxyhexadecanoic acid

Class

Small Molecule

Description

The R-enantiomer of 2-hydroxypalmitic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(R)-2oh PA	ChEBI
(R)-2-Hydroxypalmitate	Generator
(R)-2-Hydroxypalmitic acid	ChEBI
2R-Hydroxypalmitate	Generator, HMDB
(2R)-2-Hydroxyhexadecanoic acid	HMDB
(R)-2-Hydroxyhexadecanoic acid	HMDB
(R)-α-Hydroxypalmitic acid	HMDB
(R)-alpha-Hydroxypalmitic acid	HMDB
D-2-Hydroxyhexadecanoic acid	HMDB
D-2-Hydroxypalmitic acid	HMDB
(2R)-2-Hydroxyhexadecanoate	HMDB
(R)-2-Hydroxyhexadecanoate	HMDB, Generator
(R)-α-Hydroxypalmitate	HMDB
(R)-alpha-Hydroxypalmitate	HMDB
D-2-Hydroxyhexadecanoate	HMDB
D-2-Hydroxypalmitate	HMDB
2-Hydroxyhexadecanoic acid	HMDB
2-Hydroxyhexadecanoate	HMDB, Generator
2-Hydroxypalmitic acid	HMDB
2-Hydroxypalmitate	HMDB

Chemical Formula

C₁₆H₃₂O₃

Average Molecular Mass

272.424 g/mol

Monoisotopic Mass

272.235 g/mol

CAS Registry Number

16452-51-0

IUPAC Name

(2R)-2-hydroxyhexadecanoic acid

Traditional Name

(2R)-2-hydroxyhexadecanoic acid

SMILES

CCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)

InChI Key

JGHSBPIZNUXPLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxypalmitic acid (CHEBI:75972 )

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	0.0039 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	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	14	ChemAxon
Refractivity	78.58 m³·mol⁻¹	ChemAxon
Polarizability	35.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-1920000000-b6822f7cbd56cfd6a839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0090000000-2d671a47bb37cb91d82e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-4980000000-0f33dc4860d6e25159e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9710000000-a5a4a7ee60ccd962512f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-f7d5a32e7b73858c743b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fi0-0190000000-d551b55f1c740a3d6a4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056s-9660000000-769c5ba3fcde5a2098f9	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

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-14716

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9240750

ChEBI ID

75972

PubChem Compound ID

11065598

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

(R)-2-Hydroxyhexadecanoic acid (CHEM025060)

Structure for CHEM025060: (R)-2-Hydroxyhexadecanoic acid