ContaminantDB: Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:09:52 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025137

Identification

Common Name

Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate

Class

Small Molecule

Description

Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate is found in fats and oils. Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate is a minor component of vegetable oil

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1-eicosanoic acid 2-(9Z-octadecenoic acid) 3-octadecanoic acid	Generator
2-[(1-oxo-9-Octadecenyl)oxy]-3-[(1-oxooctadecyl)oxy]propyl eicosanoate	HMDB
a-stearo-b-Oleoarachidin	HMDB
Glycerol 1-eicosanoate 3-octadecanoate 2-(9Z-octadecenoate)	HMDB
2-[(9E)-Octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoic acid	Generator

Chemical Formula

C₅₉H₁₁₂O₆

Average Molecular Mass

917.517 g/mol

Monoisotopic Mass

916.846 g/mol

CAS Registry Number

59891-33-7

IUPAC Name

2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

Traditional Name

2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,31,56H,4-26,28-30,32-55H2,1-3H3/b31-27+

InChI Key

OCYFAHIHWCVZKS-TVKQRKNISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.1e-05 g/L	ALOGPS
logP	10.72	ALOGPS
logP	22.12	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	279.21 m³·mol⁻¹	ChemAxon
Polarizability	125.05 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-c843fc83fbd5ea56d781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-c843fc83fbd5ea56d781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o9-0000009002-f2f29823f738d0a592bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0045014009-db9465155de1300ea415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0900-0049003002-fb5d343f1ed404deabe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gi-1079003000-1fda326a1ea0b0197294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2130002109-b4628df0c84c7a9519b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9360002213-40bed8ebb75dc474463e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00rw-9324001000-88d53ee90d1d37d648a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-f83f5649916059b2c9b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-f83f5649916059b2c9b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000009-f83f5649916059b2c9b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000009-bbb392bf9cd292bd22bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000009-bbb392bf9cd292bd22bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o9-0010009002-15adeede4ee854bc4aef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-5f16e168b8ca7ca28c90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-5f16e168b8ca7ca28c90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-0099009009-6e688f86b7f0bea64e3e	Spectrum