Bovine Metabolome Database: Showing metabocard for 7Z-tetradecenoic acid (BMDB0062587)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-27 17:29:40 UTC

Update Date

2020-04-21 21:38:20 UTC

BMDB ID

BMDB0062587

Secondary Accession Numbers

BMDB62587

Metabolite Identification

Common Name

7Z-tetradecenoic acid

Description

cis-tetradec-7-enoic acid, also known as (7Z)-tetradec-7-enate or acide cis-7-tetradecenoique, 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. cis-tetradec-7-enoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7Z)-Tetradec-7-enic acid	ChEBI
(cis-Delta(7))-Tetradecenoic acid	ChEBI
(Z)-7-Tetradecenoic acid	ChEBI
(Z)-Tetradec-7-enoic acid	ChEBI
7Z-Tetradecenoic acid	ChEBI
Acide cis-7-tetradecenoique	ChEBI
Acido cis-7-tetradecenoico	ChEBI
Tetradec-7C-enoic acid	ChEBI
Tetradec-7C-ensaeure	ChEBI
Tetradecen-(7C)-saeure	ChEBI
Tetradecensaeure(cis-Delta(7))	ChEBI
(7Z)-Tetradec-7-enate	Generator
(cis-delta(7))-Tetradecenoate	Generator
(cis-Δ(7))-tetradecenoate	Generator
(cis-Δ(7))-tetradecenoic acid	Generator
(Z)-7-Tetradecenoate	Generator
(Z)-Tetradec-7-enoate	Generator
7Z-Tetradecenoate	Generator
Tetradec-7C-enoate	Generator
Tetradecensaeure(cis-δ(7))	Generator
cis-Tetradec-7-enoate	Generator

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

(7Z)-tetradec-7-enoic acid

Traditional Name

(Z)-tetradec-7-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CCCCCC(O)=O

InChI Identifier

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-

InChI Key

ZVXDGKJSUPWREP-FPLPWBNLSA-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

tetradecenoic acid (CHEBI:53206 )
Unsaturated fatty acids (LMFA01030249 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Cytoplasm

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.20e-03 g/l	ALOGPS
LogP	5.71	ALOGPS

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.01	ChemAxon
logS	-5	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	28.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Julliana Isabelle...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0062243

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312401

PDB ID

Not Available

ChEBI ID

53206

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Julliana Isabelle Simionato, Juliana Carla Garcia, Geraldo Tadeu dos Santos, Cláudio Celestino Oliveira, Jesui Vergilio Visentainera and Nilson Evelázio de Souza (2010). Julliana Isabelle Simionato, Juliana Carla Garcia, Geraldo Tadeu dos Santos, Cláudio Celestino Oliveira, Jesui Vergilio Visentainera and Nilson Evelázio de Souza. Validation of the Determination of Fatty Acids in Milk by Gas Chromatography. J. Braz. Chem. Soc., Vol. 21, No. 3, 520-524, 2010.. J. Braz. Chem. Soc..

Showing metabocard for 7Z-tetradecenoic acid (BMDB0062587)

Structure for BMDB0062587 (7Z-tetradecenoic acid)