ContaminantDB: Glycerol 1,3-ditetradecanoate 2-(9Z-octadecenoate)

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:09:03 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025117

Identification

Common Name

Glycerol 1,3-ditetradecanoate 2-(9Z-octadecenoate)

Class

Small Molecule

Description

Glycerol 1,3-ditetradecanoate 2-(9Z-octadecenoate) is found in fats and oils. Glycerol 1,3-ditetradecanoate 2-(9Z-octadecenoate) is a minor component of sunflower and other vegetable oil

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,3-ditetradecanoic acid 2-(9Z-octadecenoic acid)	Generator
5-Ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione	HMDB
5-Ethyl-barbituric acid	HMDB
5-Ethylbarbituric acid	HMDB
5-Ethylpyrimidine-2,4,6(1H,3H,5H)-trione	HMDB
a,A'-dimyristoolein	HMDB
Glycerol 2-(9Z-octadecenoate) 1,3-ditetradecanoate	HMDB
1,3-Bis(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₄₉H₉₂O₆

Average Molecular Mass

777.251 g/mol

Monoisotopic Mass

776.689 g/mol

CAS Registry Number

66908-04-1

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

Traditional Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h23-24,46H,4-22,25-45H2,1-3H3/b24-23+

InChI Key

KMMOOAFQVREVIF-WCWDXBQESA-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	1.2e-05 g/L	ALOGPS
logP	10.54	ALOGPS
logP	17.67	ChemAxon
logS	-7.8	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	47	ChemAxon
Refractivity	233.2 m³·mol⁻¹	ChemAxon
Polarizability	103.56 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	splash10-0006-0000000900-227ddb710093413cd30c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-227ddb710093413cd30c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000990700-789bcaf7c5bf63f35434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-50e419bdce269d8cd8c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-50e419bdce269d8cd8c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0030990700-f4f855364c4cbd74da9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3020111900-910a6364c0f29afd93a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06gm-9370032400-9ca0ec0ac0cdd1ef5736	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l5-9220011000-b0e43460d1bc7eb9f11a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-00b2070bcda6abdd51d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-00b2070bcda6abdd51d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufi-0090090900-148541a05f9620c36a56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0070060900-5442779c85aa5b4fdc81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0093020100-047138d7a5be9e21bf8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-0092010000-5b5c998ee31adfd721cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-f23bade45137120ab466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-f23bade45137120ab466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-f23bade45137120ab466	Spectrum