ContaminantDB: Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:40:15 UTC

Update Date

2016-11-09 01:19:16 UTC

Accession Number

CHEM031462

Identification

Common Name

Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate

Class

Small Molecule

Description

Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate is found in fats and oils. Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate is isolated from coconut oil.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1-dodecanoic acid 2-tetradecanoic acid 3-octanoic acid	Generator
2-Myristocaprylolaurin	HMDB
a-caprylo-b-myristo-A'-laurin	HMDB
Glycerol 1-dodecanoate 3-octanoate 2-tetradecanoate	HMDB
1-(Dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoic acid	Generator

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Mass

610.948 g/mol

Monoisotopic Mass

610.517 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

Traditional Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3

InChI Key

XJEQUBKBCWQXOB-UHFFFAOYSA-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	1.3e-05 g/L	ALOGPS
logP	9.51	ALOGPS
logP	12.7	ChemAxon
logS	-7.7	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	36	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	78.92 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	splash10-004i-0000009000-a13b642699561914f239	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-a13b642699561914f239	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03yi-0004903000-4added10a584bbf4fff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03yi-0104903000-5d088d74aabd43eeecad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0634309000-bb5aad75060874e5b067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1982102000-ad728890535d85454199	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-0950000000-f3d08a2ef991ca091742	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2110219000-ea94982035146a2092b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-9770232000-0441f3c23d75c494e034	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059w-9210000000-bed0c53bea379af0ee95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bn0-0090404000-64e8073da3a60799e9f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	Spectrum