ContaminantDB: Glycerol tridodecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:02:23 UTC

Update Date

2016-11-09 01:17:59 UTC

Accession Number

CHEM024956

Identification

Common Name

Glycerol tridodecanoate

Class

Small Molecule

Description

TG(12:0/12:0/12:0), also known as tg(12:0/12:0/12:0) or tg(12:0/12:0/12:0), belongs to the class of organic compounds known as tg(12:0/12:0/12:0)s. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(12:0/12:0/12:0) is considered to be a triradylglycerol lipid molecule. TG(12:0/12:0/12:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(12:0/12:0/12:0) exists in all eukaryotes, ranging from yeast to humans. TG(12:0/12:0/12:0) can be biosynthesized from DG(12:0/12:0/0:0) and lauroyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(12:0/12:0/12:0) is involved in the metabolic pathway called de novo tg(12:0/12:0/12:0) biosynthesis TG(12:0/12:0/12:0) pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Tridodecanoylglycerol	HMDB
1,2,3-Trilauroylglycerol	HMDB
Dodecanoic acid 1,2,3-propanetriyl ester	HMDB
Glycerin trilaurate	HMDB
Glycerol trilaurate	HMDB
Glyceryl tridodecanoate	HMDB
Glyceryl trilaurate	HMDB
Lauric acid triglyceride	HMDB
Lauric acid triglycerin ester	HMDB
Propane-1,2,3-triyl trilaurate	HMDB
TG 12:0/12:0/12:0	HMDB
Tridodecanoin	HMDB
Tridodecanoyl glycerol	HMDB
Tridodecanoylglycerol	HMDB
Trilauroylglycerol	HMDB
Dodecanoate 1,2,3-propanetriyl ester	HMDB
Glycerin trilauric acid	HMDB
Glycerol trilauric acid	HMDB
Glyceryl tridodecanoic acid	HMDB
Glyceryl trilauric acid	HMDB
Laate triglyceride	HMDB
Laic acid triglyceride	HMDB
Laate triglycerin ester	HMDB
Laic acid triglycerin ester	HMDB
Propane-1,2,3-triyl trilauric acid	HMDB
Glycerin trilaate	HMDB
Glycerin trilaic acid	HMDB
Glycerol trilaate	HMDB
Glycerol trilaic acid	HMDB
Glyceryl trilaate	HMDB
Glyceryl trilaic acid	HMDB
Propane-1,2,3-triyl trilaate	HMDB
Propane-1,2,3-triyl trilaic acid	HMDB
Tracylglycerol(12:0/12:0/12:0)	HMDB
Tracylglycerol(36:0)	HMDB
1-Dodecanoyl-2-dodecanoyl-3-dodecanoyl-glycerol	HMDB
Triglyceride	HMDB
TG(36:0)	HMDB
TAG(36:0)	HMDB
TAG(12:0/12:0/12:0)	HMDB
Triacylglycerol	HMDB
Trilaurin	HMDB
TG(12:0/12:0/12:0)	Lipid Annotator, ChEBI

Chemical Formula

C₃₉H₇₄O₆

Average Molecular Mass

639.001 g/mol

Monoisotopic Mass

638.549 g/mol

CAS Registry Number

538-24-9

IUPAC Name

1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

Traditional Name

1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

SMILES

[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

InChI Key

VMPHSYLJUKZBJJ-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

laurate ester (CHEBI:77389 )
triglyceride (CHEBI:77389 )
Triacylglycerols (LMGL03012618 )

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	9.73	ALOGPS
logP	13.59	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	38	ChemAxon
Refractivity	186.08 m³·mol⁻¹	ChemAxon
Polarizability	82.63 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001l-3751900000-186ab5f4aeb9dcd0e97b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f0a58fa5fad480d99baf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000907000-ab658a63ebc1bf1cb2e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-5dfb05e6553aa8729621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4q-0090909000-7e0e947d313b7e4974cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-65bd852687bb227267a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0100907000-9ebd50ecc56178ec88c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0330709000-f808d6e66ac99e938d36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-0390301000-f6dbb62ac5df927a6e8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0092-1950300000-c6be0d26c1f534f7d613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-b04629da917188e944f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-b04629da917188e944f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000009000-b04629da917188e944f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1110329000-7fa56409688ae35da8c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4513391000-709b5c1ed2eb8fcfcf51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-1790210000-41ed924482264ba34297	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum