ContaminantDB: Glycerol 1,2-didodecanoate 3-tetradecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:09:05 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025118

Identification

Common Name

Glycerol 1,2-didodecanoate 3-tetradecanoate

Class

Small Molecule

Description

Glycerol 1,2-didodecanoate 3-tetradecanoate is found in fats and oils. Glycerol 1,2-didodecanoate 3-tetradecanoate is isolated from lipids of Attalea speciosa (babassu

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,2-didodecanoic acid 3-tetradecanoic acid	Generator
1,2-Dilauroyl-3-myristoylglycerol	HMDB
1-Myristodilaurin	HMDB
a,b-Dilauromyristin	HMDB
Tetradecanoic acid 2,3-bis[(1-oxododecyl)oxy]propyl ester	HMDB
2,3-Bis(dodecanoyloxy)propyl tetradecanoic acid	Generator

Chemical Formula

C₄₁H₇₈O₆

Average Molecular Mass

667.054 g/mol

Monoisotopic Mass

666.580 g/mol

CAS Registry Number

60175-30-6

IUPAC Name

2,3-bis(dodecanoyloxy)propyl tetradecanoate

Traditional Name

2,3-bis(dodecanoyloxy)propyl tetradecanoate

SMILES

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

InChI Identifier

InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3

InChI Key

SMUUMIRCIBXLGI-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	1.2e-05 g/L	ALOGPS
logP	9.97	ALOGPS
logP	14.48	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	40	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	87.44 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-0000009000-0ed1721b606bc1fecac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-0ed1721b606bc1fecac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0000903000-1adfd7d9884991c035c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0000903000-57d3cb903bf73d29ffc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0260509000-aceceafbefdf581165f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0190302000-07e7813e9d96a140808a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0590020000-154ae3443f002cdf1896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3100209000-16c6d31c7c68dcd9ab7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-8920236000-a104a9881496288b9f45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-9310000000-8db6213aa9e93a645584	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g0-0090404000-8bb42450699b51fe4cdf	Spectrum