ContaminantDB: 3-Oxooctadecanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:22:28 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039943

Identification

Common Name

3-Oxooctadecanoic acid

Class

Small Molecule

Description

A 3-oxo fatty acid derived from stearic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Keto stearic acid	ChEBI
3-Ketostearic acid	ChEBI
3-Oxostearic acid	ChEBI
3-Keto stearate	Generator
3-Ketostearate	Generator
3-Oxostearate	Generator
3-Oxooctadecanoate	Generator
3-oxo-Octadecanoate	HMDB
3-oxo-Octadecanoic acid	HMDB

Chemical Formula

C₁₈H₃₄O₃

Average Molecular Mass

298.461 g/mol

Monoisotopic Mass

298.251 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-oxooctadecanoic acid

Traditional Name

3-oxooctadecanoic acid

SMILES

CCCCCCCCCCCCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)

InChI Key

YQGGUZWHNVQJMF-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
Beta-keto acid
Keto fatty acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-oxo monocarboxylic acid (CHEBI:50576 )
oxo fatty acid (CHEBI:50576 )
Other Octadecanoids (LMFA02000240 )

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	0.00032 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.48	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.98 m³·mol⁻¹	ChemAxon
Polarizability	38.17 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	splash10-000i-9320000000-30fcc98325e883ff2c4b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05bu-9342000000-53590d2028af73ba1258	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	splash10-001i-0090000000-c92ccd9bdaf0a5bbbcf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gws-3390000000-25693f5be5bdc81ecaeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9820000000-312ec0684339106f4044	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0090000000-0c6a4bd1ce89cda17091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3090000000-68e6a48b5ef351653b9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9130000000-7c3d01c9780453c7a5e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1190000000-9114a2551462571a28d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06yk-9650000000-1f742a135322377282bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-00a33a2daeb063c524ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-6090000000-d934eedb1c472831598b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9010000000-9ee6fb8946a2ae38da66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-beb142053d5c58d027dd	Spectrum