ContaminantDB: 15-Octadecene-9,11,13-triynoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:26:25 UTC

Update Date

2016-11-09 01:18:22 UTC

Accession Number

CHEM027013

Identification

Common Name

15-Octadecene-9,11,13-triynoic acid

Class

Small Molecule

Description

15-Octadecene-9,11,13-triynoic acid is found in fruits. 15-Octadecene-9,11,13-triynoic acid is a major component of the lipids of Santalum acuminatum (quandong

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15-Octadecene-9,11,13-triynoate	Generator
(15Z)-Octadec-15-en-9,11,13-triynoate	HMDB

Chemical Formula

C₁₈H₂₂O₂

Average Molecular Mass

270.366 g/mol

Monoisotopic Mass

270.162 g/mol

CAS Registry Number

Not Available

IUPAC Name

(15Z)-octadec-15-en-9,11,13-triynoic acid

Traditional Name

(15Z)-octadec-15-en-9,11,13-triynoic acid

SMILES

CC\C=C/C#CC#CC#CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3-

InChI Key

PNPJTOHNBYQMEA-ARJAWSKDSA-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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.0053 g/L	ALOGPS
logP	5.34	ALOGPS
logP	5.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.53	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	12	ChemAxon
Refractivity	85.49 m³·mol⁻¹	ChemAxon
Polarizability	33.93 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5930000000-be6e25cacdf2a2587e17	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-8932000000-0ac20ff3911dd93e36f1	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	splash10-0fk9-0090000000-daa6c6451795a46e1f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hr3-5590000000-7f46aa14251ea520093e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pwc-9610000000-5063563d11bc500dd55d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-186ec30aef3b63f1d5a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1190000000-a1ddb8b2ed01c752a0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9320000000-6091c14f121822e4610e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0690000000-4324519dc3f72cbf05f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ti-6900000000-62bcdfb76f481289d74a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-020a-9700000000-cf8e5cd76dbf8ffccdd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-38fcb9b9ce0c1d817f1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-2090000000-c703f296bbb1c1f21748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-4910000000-96c48b3d43d82818d8d0	Spectrum