ContaminantDB: Cetyl myristoleate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:49:14 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031655

Identification

Common Name

Cetyl myristoleate

Class

Small Molecule

Description

Cetyl myristoleate is found in cereals and cereal products. Cetyl myristoleate is isolated from rice. Cetyl myristoleate is a food supplement As Diehl got older, he began to experience some osteoarthritis in his hands, knees, and the heels of his feet. His family physician tried the usual regimen of cortisone and non-steroidal anti-inflammatory drugs without much effect on the course of the disease. Finally his physician told Harry he could not have any more cortisone. "So," Diehl said, "I thought about my discovery, and I decided to make a batch and use it on myself. " He did, and the symptoms of osteo-arthritis disappeared. Cetyl myristoleate appeared on the market as a supplement in 1991. Although not as well known as glucosamine and/or chondroitin, there is a growing awareness that cetyl myristoleate equals or surpasses them in the treatment of the body pains brought on by various maladies such as bursitis, gout, osteoarthritis, rheumatoid arthritis, fibromyalgia, and sports related injuries.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cetyl myristoleic acid	Generator
cis-9-Cetylmyristoleate	MeSH
CMO	HMDB
Hexadecyl ester(Z)-9-tetradecenoic acid	HMDB
Palmityl myristoleic acid	Generator
Cetyl myristoleate	MeSH

Chemical Formula

C₃₀H₅₈O₂

Average Molecular Mass

450.780 g/mol

Monoisotopic Mass

450.444 g/mol

CAS Registry Number

64660-84-0

IUPAC Name

hexadecyl (9Z)-tetradec-9-enoate

Traditional Name

cetyl myristoleate

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12H,3-9,11,13-29H2,1-2H3/b12-10-

InChI Key

DYIOQMKBBPSAFY-BENRWUELSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol 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

Wax monoesters (LMFA07010103 )

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	7.1e-06 g/L	ALOGPS
logP	10.52	ALOGPS
logP	11.81	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-7	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	27	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	62.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0a6r-4697200000-c733c4f07c5bb18d6611	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	splash10-0udi-0062900000-2642dbe43554d029b811	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2592100000-f2b26e41def80d5e04aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-8965000000-a8b049efd5b97c485915	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0090700000-daf847e77976194cdd38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0090100000-b413df62700973e6c2ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-6190000000-f2176280d00cc12df81e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0030900000-940b905ce859cb7b92a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0080900000-74be4c4d3c66500bacef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-2970000000-4d5453f52f6a11db2d3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3121900000-90330c9c4883e4868120	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kur-9412400000-d28766b6677fbc7949a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9110000000-14d1a107b0eb4746a287	Spectrum