ContaminantDB: GLYCERYL MONOOLEATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:07:22 UTC

Update Date

2016-10-28 10:02:33 UTC

Accession Number

CHEM005866

Identification

Common Name

GLYCERYL MONOOLEATE

Class

Small Molecule

Description

A 1-monoglyceride where the acyl group is oleoyl.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(9Z-Octadecenoyl)-glycerol	ChEBI
1-(9Z-Octadecenoyl)-rac-glycerol	ChEBI
1-Monoolein	ChEBI
1-Monooleoyl-rac-glycerol	ChEBI
1-Monooleoylglycerol	ChEBI
1-Oleoyl-rac-glycerol	ChEBI
2,3-Dihydroxypropyl oleate	ChEBI
MG (18:1/0:0/0:0)	ChEBI
2,3-Dihydroxypropyl oleic acid	Generator
Glyceryl 1-oleic acid	Generator
1-(9Z)-Octadecenoylglycerol	ChEBI, HMDB
1-Oleoyl monoglyceride	MeSH, HMDB
1-Oleoyl-2-glycerol	MeSH, HMDB
Monoelaidin	MeSH, HMDB
Myverol 18-99	MeSH, HMDB
sn-1-O-(cis-9)Octadecenylglycerol	MeSH, HMDB
Glyceryl monooleate	MeSH, HMDB
Monolein	MeSH, HMDB
Glycerol monooleate	MeSH, HMDB
Glycerylmonooleate	MeSH, HMDB
mono-Oleoylglycerol	MeSH, HMDB
Oleic acid monoglyceride	MeSH, HMDB

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Mass

356.540 g/mol

Monoisotopic Mass

356.293 g/mol

CAS Registry Number

25496-72-4

IUPAC Name

2,3-dihydroxypropyl (9Z)-octadec-9-enoate

Traditional Name

oleoyl glycerol

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-

InChI Key

RZRNAYUHWVFMIP-KTKRTIGZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-monoglyceride (CHEBI:75342 )
Monoacylglycerols (LMGL01010005 )

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	0.0015 g/L	ALOGPS
logP	6.32	ALOGPS
logP	5.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	44.79 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
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0ufr-3941000000-863ed9a1a307beb4a1a8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-8950000000-35c590cce9dff8869298	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ufs-1900000000-ecd5f6a96f0e3005d450	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0f79-9561400000-65fdf1d5087668734b1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0532-0069000000-8ebd454263638be9a356	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-06rt-0069000000-0ca2c02d94f2434099c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0094000000-ae9df2b39a5a3e609d9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-052b-0069000000-1b2499b87288e3a0cc7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-052b-0069000000-61627df65991c534b2fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0gb9-0013649000-09e4a7f8726d9fa56e6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-014i-0013549000-913cbee00d9ce0f8129d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0002-0059000000-a485dc334652f9d25ebf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-054k-0049000000-3cce669ed7aca2869e31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-6278c7e8ab10862172da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-6278c7e8ab10862172da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0boi-0069000000-468bbe23a7c3125ab01c	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

DB13171

HMDB ID

HMDB0094684

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-11690

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

75342

PubChem Compound ID

5283468

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21532

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11283027

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22651926

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=6269644

GLYCERYL MONOOLEATE (CHEM005866)

Structure for CHEM005866: GLYCERYL MONOOLEATE