ContaminantDB: Glycerol 1,3-didodecanoate 2-decanoate

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:04:45 UTC

Update Date

2016-11-09 01:18:33 UTC

Accession Number

CHEM027910

Identification

Common Name

Glycerol 1,3-didodecanoate 2-decanoate

Class

Small Molecule

Description

Glycerol 1,3-didodecanoate 2-decanoate is found in cocoa and cocoa products. Glycerol 1,3-didodecanoate 2-decanoate is isolated from cocoa butter.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,3-didodecanoic acid 2-decanoic acid	Generator
2-Caprinyldilaurin	HMDB
a,A'-dilaurocaprin	HMDB
Dodecanoic acid 2-[(1-oxodecyl)oxy]-1,3-propanediyl ester, 9ci	HMDB
Glycerol 2-decanoate 1,3-didodecanoate	HMDB
2-(Decanoyloxy)-3-(dodecanoyloxy)propyl dodecanoic acid	Generator

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Mass

610.948 g/mol

Monoisotopic Mass

610.517 g/mol

CAS Registry Number

60138-22-9

IUPAC Name

2-(decanoyloxy)-3-(dodecanoyloxy)propyl dodecanoate

Traditional Name

2-(decanoyloxy)-3-(dodecanoyloxy)propyl dodecanoate

SMILES

CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC

InChI Identifier

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

InChI Key

NTSSIIDXDVUTDN-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	9.49	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	79.16 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	splash10-03dr-0000903000-cc1ff1245c5c32784a05	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1200119000-f35e6c83d3c908fb3666	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-5900131000-42b275c6c82cc353199f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-9320000000-0fd4a0cf75a5ae6866c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-0602409000-af267a10105339e3c341	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0920202000-2685a7c9c5686d3fd3a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1920100000-9e3f180c4605cfbf1e94	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	splash10-03dr-0100903000-63d2b0a150ae66e51880	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	splash10-0b96-0090909000-1c219b116f094c9de089	Spectrum