ContaminantDB: Sterculic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:24:44 UTC

Update Date

2016-11-09 01:18:05 UTC

Accession Number

CHEM025456

Identification

Common Name

Sterculic acid

Class

Small Molecule

Description

A long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octyl-1-cyclopropene-1-octanoic acid	ChEBI
8-(2-Octyl-cycloprop-1-enyl)-octansaeure	ChEBI
9,10-Methylene-9-octadecenoic acid	ChEBI
9,10-MT 9C-18:1	ChEBI
Omega-(2-N-octylcycloprop-1-enyl)octanoic acid	ChEBI
Sterculia-saeure	ChEBI
Sterculinic acid	ChEBI
Sterculinsaeure	ChEBI
2-Octyl-1-cyclopropene-1-octanoate	Generator
9,10-Methylene-9-octadecenoate	Generator
Omega-(2-N-octylcycloprop-1-enyl)octanoate	Generator
Sterculinate	Generator
Sterculate	Generator

Chemical Formula

C₁₉H₃₄O₂

Average Molecular Mass

294.472 g/mol

Monoisotopic Mass

294.256 g/mol

CAS Registry Number

Not Available

IUPAC Name

8-(2-octylcycloprop-1-en-1-yl)octanoic acid

Traditional Name

sterculic acid

SMILES

CCCCCCCCC1=C(CCCCCCCC(O)=O)C1

InChI Identifier

InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

InChI Key

PQRKPYLNZGDCFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:9261 )
monounsaturated fatty acid (CHEBI:9261 )
cyclopropenyl fatty acid (CHEBI:9261 )
Carbocyclic fatty acids (C08366 )
Fatty acids (C08366 )
Carbocyclic fatty acids (LMFA01140018 )

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	0.002 g/L	ALOGPS
logP	6.37	ALOGPS
logP	6.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	89.56 m³·mol⁻¹	ChemAxon
Polarizability	38.42 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-9760000000-97a1cd8b772f8ddb8d43	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0190000000-44122d0aac712b180613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0072-4950000000-b41e62e3ccae6450ad9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000y-9620000000-d054c38ed192c07b1265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-71035a7c3151ab513810	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-1190000000-1232a2eb18246d54734d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9330000000-c26aee1e73f2f5f8fa22	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

HMDB0258495

FooDB ID

FDB004049

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001239

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Sterculic acid

Chemspider ID

12386

ChEBI ID

9261

PubChem Compound ID

Not Available

Kegg Compound ID

C08366

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=4469675

Sterculic acid (CHEM025456)

Structure for CHEM025456: Sterculic acid