ContaminantDB: 5-Tetradecenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:18:01 UTC

Update Date

2016-11-09 01:21:12 UTC

Accession Number

CHEM034880

Identification

Common Name

5-Tetradecenoic acid

Class

Small Molecule

Description

A straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(Z)-5-Tetradecenoic acid	ChEBI
cis-5-Tetradecenoic acid	ChEBI
(Z)-5-Tetradecenoate	Generator
cis-5-Tetradecenoate	Generator
5Z-Tetradecenoate	Generator
5-Tetradecenoate	HMDB
(5Z)- 5-Tetradecenoate	HMDB
(5Z)- 5-Tetradecenoic acid	HMDB
cis-D5-Tetradecenoate	HMDB
cis-D5-Tetradecenoic acid	HMDB
Physeterate	HMDB
(5Z)-5-Tetradecenoic acid	HMDB
C14:1W9	HMDB
FA(14:1(5Z))	HMDB
FA(14:1n9)	HMDB
Physeteric acid	HMDB
Physoteric acid	HMDB
cis-Tetradec-5-enoate	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.355 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

544-66-1

IUPAC Name

(5Z)-tetradec-5-enoic acid

Traditional Name

cis-5-tetradecenoic acid

SMILES

CCCCCCCC\C=C\CCCC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9+

InChI Key

AFGUVBVUFZMJMX-MDZDMXLPSA-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

long-chain fatty acid (CHEBI:70716 )
monounsaturated fatty acid (CHEBI:70716 )
tetradecenoic acid (CHEBI:70716 )
Unsaturated fatty acids (LMFA01030248 )

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	0.0018 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.01	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.89	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	11	ChemAxon
Refractivity	69 m³·mol⁻¹	ChemAxon
Polarizability	28.74 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	splash10-0f6x-9500000000-0b0af7482ba8816cc6ab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g7r-9320000000-cb804ee15a90c6b4b818	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-7a4f23ca69ff41d25e22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-5930000000-871f7b73a233ffe1c48f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-b88980b220617e7a4981	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-7f930e0e03b1fa3a9fd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057i-1390000000-353787f26fcfb5c6dd0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9400000000-53c75124447efe309e95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-9430000000-1fba7cb19884c7c32cd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9100000000-bb1fd580717537a9dc0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-cb2869d738fb7b21f4a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-6c6d923a7644bf907b73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1090000000-f0aa2436f161b1da4f07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-355a8cd627eeee3a751c	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

HMDB0000521

FooDB ID

FDB022089

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

5506

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4471825

ChEBI ID

70716

PubChem Compound ID

5312400

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Jin, Shiow Jen; Tserng, Kou Yi. Metabolic origins of urinary unsaturated dicarboxylic acids. Biochemistry (1990), 29(37), 8540-7.

2. Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35.

3. Holdsworth JE, Ratledge C: Triacylglycerol synthesis in the oleaginous yeast Candida curvata D. Lipids. 1991 Feb;26(2):111-8.

5-Tetradecenoic acid (CHEM034880)

Structure for CHEM034880: 5-Tetradecenoic acid