ContaminantDB: cis-Dehydromatricaria ester

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:26:19 UTC

Update Date

2016-11-09 01:18:06 UTC

Accession Number

CHEM025505

Identification

Common Name

cis-Dehydromatricaria ester

Class

Small Molecule

Description

Methyl (Z)-2-decene-4,6,8-triynoate occurs in Artemisia vulgaris (mugwort).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	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

Chemical Formula

C₁₁H₈O₂

Average Molecular Mass

172.180 g/mol

Monoisotopic Mass

172.052 g/mol

CAS Registry Number

692-94-4

IUPAC Name

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

Traditional Name

dehydromatricaria ester

SMILES

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

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

Chemical Taxonomy

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 )

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	0.016 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-03dl-3900000000-cffa9b3f82e26028d9ef	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0900000000-49e99284cef53b98b3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006w-5900000000-ba604304f938231e1de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gxt-9400000000-55baec04e721b2b63ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-560a67a335507b08b814	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1900000000-7d634a20f71503d82350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9700000000-27bc3f46b11c422a7d34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9400000000-f5789fcb84c3a59ddbed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9300000000-cbf1399ee8c988a62533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ya-9300000000-9300de353e9c3e8dc8a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f04fd6be92e3fffe5f8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-8534f73fe2b24b1f995d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dr-9500000000-6ea76b020e649ec23f29	Spectrum