Showing Compound cis-Dehydromatricaria ester (FDB004160)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:07 UTC

Update date

2019-11-26 02:59:51 UTC

Primary ID

FDB004160

Secondary Accession Numbers

FDB012134

Chemical Information

FooDB Name

cis-Dehydromatricaria ester

Description

Methyl (z)-2-decene-4,6,8-triynoate, also known as cis-dehydromatricaria methyl ester or (E)-2-decene-4,6,8-triynoic acid methyl ester, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, methyl (z)-2-decene-4,6,8-triynoate is considered to be a fatty ester lipid molecule. Methyl (z)-2-decene-4,6,8-triynoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl (z)-2-decene-4,6,8-triynoate is primarily located in the cytoplasm and in the membrane (predicted from logP). It can also be found in the extracellular space.

CAS Number

692-94-4

Structure

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

Synonyms

Synonym	Source
(e)-2-Decene-4,6,8-triynoic acid methyl ester	Kegg
(e)-2-Decene-4,6,8-triynoate methyl ester	Generator
Methyl (Z)-2-decene-4,6,8-triynoic acid	Generator
cis-Dehydromaticaria ester	MeSH
Dehydromatricaria methyl ester	MeSH
Dehydromatricaria methyl ester, (e)-isomer	MeSH
Dehydromatricaria methyl ester, 1-(14)C-labeled	MeSH
cis-Dehydromatricaria methyl ester	MeSH
Dehydromatricaria methyl ester, (Z)-isomer	MeSH
(Z)-2-Decene-4,6,8-triynoic acid methylester	HMDB
2Z-Dehydromatricaria ester	HMDB
Methyl ester(Z)-2-decene-4,6,8-triynoic acid	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.42 m³·mol⁻¹	ChemAxon
Polarizability	19.7 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	No	ChemAxon

Chemical Formula

C11H8O2

IUPAC name

methyl (2E)-dec-2-en-4,6,8-triynoate

InChI Identifier

InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

InChI Key

LBAVIXQTLKRIGP-MDZDMXLPSA-N

Isomeric SMILES

COC(=O)\C=C\C#CC#CC#CC

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.0524295

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl dec-2-ene-4,6,8-triynoate (CHEBI:4366 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	cis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dl-3900000000-cffa9b3f82e26028d9ef	Spectrum
Predicted GC-MS	cis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	cis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0900000000-49e99284cef53b98b3f4	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006w-5900000000-ba604304f938231e1de4	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gxt-9400000000-55baec04e721b2b63ee2	2016-06-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-560a67a335507b08b814	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1900000000-7d634a20f71503d82350	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9700000000-27bc3f46b11c422a7d34	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9400000000-f5789fcb84c3a59ddbed	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9300000000-cbf1399ee8c988a62533	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ya-9300000000-9300de353e9c3e8dc8a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f04fd6be92e3fffe5f8d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-8534f73fe2b24b1f995d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dr-9500000000-6ea76b020e649ec23f29	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

CIS-DEHYDROMATRICARIA-ESTER

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
antitumor	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
herbicide	24527	A substance used to destroy plant pests.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE