Record Information
Version1.0
Creation date2010-04-08 22:05:40 UTC
Update date2018-05-28 22:43:34 UTC
Primary IDFDB003133
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol 1,2-didodecanoate 3-tetradecanoate
DescriptionGlycerol 1,2-didodecanoate 3-tetradecanoate 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. Glycerol 1,2-didodecanoate 3-tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number60175-30-6
Structure
Thumb
Synonyms
SynonymSource
Glycerol 1,2-didodecanoic acid 3-tetradecanoic acidGenerator
1,2-Dilauroyl-3-myristoylglycerolHMDB
1-MyristodilaurinHMDB
a,b-DilauromyristinHMDB
Tetradecanoic acid 2,3-bis[(1-oxododecyl)oxy]propyl esterHMDB
2,3-Bis(dodecanoyloxy)propyl tetradecanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP9.97ALOGPS
logP14.48ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity195.28 m³·mol⁻¹ChemAxon
Polarizability87.44 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC41H78O6
IUPAC name2,3-bis(dodecanoyloxy)propyl tetradecanoate
InChI IdentifierInChI=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 KeySMUUMIRCIBXLGI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Average Molecular Weight667.0544
Monoisotopic Molecular Weight666.579840228
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

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Process

Naturally occurring process:

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Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.82%; H 11.79%; O 14.39%DFC
Melting PointMp 43.5° (racemate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]27300 +5.4 (C6H6)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0000903000-1adfd7d9884991c035c2JSpectraViewer
ChemSpider ID3781226
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4589033
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31124
CRC / DFC (Dictionary of Food Compounds) IDJYD65-Q:CRK54-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference