ContaminantDB: alpha-Hydroxybehenic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:53:41 UTC

Update Date

2016-11-09 01:18:14 UTC

Accession Number

CHEM026269

Identification

Common Name

alpha-Hydroxybehenic acid

Class

Small Molecule

Description

A long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-22:0 fatty acid	ChEBI
alpha-Hydroxybehenic acid	ChEBI
alpha-Hydroxydocosanoic acid	ChEBI
a-Hydroxybehenate	Generator
a-Hydroxybehenic acid	Generator
alpha-Hydroxybehenate	Generator
Α-hydroxybehenate	Generator
Α-hydroxybehenic acid	Generator
a-Hydroxydocosanoate	Generator
a-Hydroxydocosanoic acid	Generator
alpha-Hydroxydocosanoate	Generator
Α-hydroxydocosanoate	Generator
Α-hydroxydocosanoic acid	Generator
2(R)-Hydroxydocosanoate	Generator

Chemical Formula

C₂₂H₄₄O₃

Average Molecular Mass

356.583 g/mol

Monoisotopic Mass

356.329 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-hydroxydocosanoic acid

Traditional Name

2-hydroxy behenic

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)

InChI Key

RPGJJWLCCOPDAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:76980 )
2-hydroxy fatty acid (CHEBI:76980 )
Hydroxy fatty acids (LMFA01050077 )

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	0.00012 g/L	ALOGPS
logP	8.57	ALOGPS
logP	8.05	ChemAxon
logS	-6.5	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	20	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	48.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-0296-8795000000-e78d072fa75499ad569d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-003i-9442300000-a3cf457efed1f68e00a9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0019000000-de8246c62c65352559a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sr-4597000000-fbc11e05736eb0a5a796	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6890000000-b80a0bb5bce1f149f24c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-0e25ea3247d9dcd7f578	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0039000000-da72f36dedc9702953b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-055f-9163000000-b21f74487f5c14e960d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2019000000-0deb9d508f624f48c258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-8339000000-2c2b2da1add138a5a51d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-ab8d2bf48f2d43327608	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-e81cc31facf80e2bb5d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1009000000-4bfc7260e65373b23fdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fbb6901c4ee460102197	Spectrum