ContaminantDB: 9-Octadecenoic acid (9Z)-, ester with 1,2,3-propanetriol

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:49:24 UTC

Update Date

2016-11-09 01:14:30 UTC

Accession Number

CHEM012077

Identification

Common Name

9-Octadecenoic acid (9Z)-, ester with 1,2,3-propanetriol

Class

Small Molecule

Description

A 2-monoglyceride where the acyl group is (9Z)-octadecenoyl.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl oleate	ChEBI
2-(9Z-Octadecenoyl)-glycerol	ChEBI
2-Glyceryl monooleate	ChEBI
2-mono-C18:1	ChEBI
2-Monoolein	ChEBI
2-Monooleoylglycerol	ChEBI
2-Oleoyl-glycerol	ChEBI
UNII-9a2389K694	ChEBI
1,3-Dihydroxypropan-2-yl oleic acid	Generator
2-Glyceryl monooleic acid	Generator
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
2-(9Z-Octadecenoyl)-rac-glycerol	HMDB
2-OG	HMDB
b-Monoacylglycerol	HMDB
beta-Monoacylglycerol	HMDB
MAG(0:0/18:1)	HMDB
MAG(0:0/18:1n9)	HMDB
MAG(0:0/18:1W9)	HMDB
MAG(18:1)	HMDB
MG(0:0/18:1)	HMDB
MG(0:0/18:1n9)	HMDB
MG(0:0/18:1W9)	HMDB
MG(18:1)	HMDB
2-Oleoylglycerol	HMDB
2-OG lipid	HMDB
2-Oleyl glycerol ether	MeSH

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Mass

356.540 g/mol

Monoisotopic Mass

356.293 g/mol

CAS Registry Number

37220-82-9

IUPAC Name

1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate

Traditional Name

2-oleoylglycerol

SMILES

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

InChI Identifier

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

InChI Key

UPWGQKDVAURUGE-KTKRTIGZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

2-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-monoglyceride (CHEBI:73990 )
monooleoylglycerol (CHEBI:73990 )
Monoacylglycerols (LMGL01010024 )

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	0.0017 g/L	ALOGPS
logP	6.25	ALOGPS
logP	5.61	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.28	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	44.89 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-EI-TOF (Non-derivatized)	splash10-0ufr-0910000000-eae865712b7d7da1d608	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ufr-0910000000-eae865712b7d7da1d608	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0gbi-7490100000-17a91662a09d82407144	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	splash10-00di-0009000000-6278c7e8ab10862172da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ai0-0009000000-45f46bcc6990e467f6a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14vi-0009000000-24b3555f78e2b4f20c1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-cc238bb7da1f77e77f77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a60-0079000000-9fb06cc189135750e3ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-0095000000-ef13f63d89ab916a1581	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-042235628a7aadecee31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-042235628a7aadecee31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ak9-0009000000-573d41353820631bd368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-9041000000-8622d3cfa7e5d11b64c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7091000000-c9d6be8fd12127a87daf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gi-7390000000-2f08cdd54b69aea8474d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-c35afa1f2479930b2418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0009000000-3e36bf86c8a663891fa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14i0-0009000000-4bdf3d68fca3766dcc03	Spectrum