ContaminantDB: 2-(14,15-Epoxyeicosatrienoyl) glycerol

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:28:15 UTC

Update Date

2016-11-09 01:22:28 UTC

Accession Number

CHEM041407

Identification

Common Name

2-(14,15-Epoxyeicosatrienoyl) glycerol

Class

Small Molecule

Description

A 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14,15-EET 2-glyceryl ester	ChEBI
14,15-Epoxy-(5Z,8Z,11Z)-eicosatrienoic acid 2-glyceryl ester	ChEBI
14,15-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid 2-glyceryl ester	ChEBI
2-14,15-EG	ChEBI
2-[14,15-Epoxy-(5Z,8Z,11Z)-eicosatrienoyl]glycerol	ChEBI
2-[14,15-Epoxy-(5Z,8Z,11Z)-icosatrienoyl]glycerol	ChEBI
2-Glyceryl 14,15-eet	ChEBI
2-Glyceryl-14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate	ChEBI
14,15-Epoxy-(5Z,8Z,11Z)-eicosatrienoate 2-glyceryl ester	Generator
14,15-Epoxy-(5Z,8Z,11Z)-icosatrienoate 2-glyceryl ester	Generator
2-Glyceryl-14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoic acid	Generator
2-(14,15-Epoxyeicosatrienoyl) glycerol	ChEBI
2-(14,15-Epoxyeicosatrienoyl)glycerol	MeSH, HMDB
2-Glyceryl 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid	Generator

Chemical Formula

C₂₃H₃₈O₅

Average Molecular Mass

394.545 g/mol

Monoisotopic Mass

394.272 g/mol

CAS Registry Number

848667-56-1

IUPAC Name

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

Traditional Name

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

SMILES

CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO

InChI Identifier

InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10-

InChI Key

LPMVKZXODWQHGJ-ILYOTBPNSA-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
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.0041 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.47	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	115.38 m³·mol⁻¹	ChemAxon
Polarizability	46.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-004i-9262000000-6002a6bd2e24d8b13744	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0v4j-7391220000-5e42ae37d4fa5cc0c817	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fba-7029000000-da87c2fdf8adee5527d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9122000000-aab3b6e82b19d45ee800	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9210000000-f933669d6702a4c8622c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-6009000000-1ef81bde595d643ed4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9015000000-72bf2d1651b69dba65e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06xx-9121000000-a2394b1293a0eebaddfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-7af95ca2b5f90947ec62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dk-0009000000-74867a444b209a7ff6d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i0-0009000000-2eb3c3d4cfdf9069509e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-9104000000-1591d5d833a72b9f1805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pbc-9115000000-ed91344e3916ce0ceb62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9142000000-dc5d1db9d52b9242a10e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-9f51d2ac31733f26a5d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-0009600000-63e6fe070d3a08dec7f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000o-0009000000-0b37b0af2169a49a2409	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-f48df2712a778cf5e692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000900000-f48df2712a778cf5e692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aox-0009300000-2fa39b4f929308f6a25e	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

Not Available

HMDB ID

HMDB0260513

FooDB ID

FDB029621

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21467740

ChEBI ID

132121

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16113065

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17283047

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18606824

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26093338

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=PMC1951943

2-(14,15-Epoxyeicosatrienoyl) glycerol (CHEM041407)

Structure for CHEM041407: 2-(14,15-Epoxyeicosatrienoyl) glycerol