Showing metabocard for DG(16:0/0:0/16:0) (BMDB0096324)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:34:41 UTC
Update Date2020-04-22 18:57:24 UTC
BMDB IDBMDB0096324
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:0/0:0/16:0)
DescriptionGlycerol 1,3-dihexadecanoate, also known as DAG(16:0/0:0/16:0) or 1,3-dihexadecanoylglycerol, belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review a significant number of articles have been published on Glycerol 1,3-dihexadecanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Di(hexadecanoyloxy)-2-propanolChEBI
1,3-DihexadecanoylglycerolChEBI
1,3-DipalmitinChEBI
2-Hydroxypropane-1,3-diyl dipalmitateChEBI
DAG(16:0/0:0/16:0)ChEBI
DAG(32:0)ChEBI
DG(16:0/0:0/16:0)ChEBI
DG(32:0)ChEBI
Diacylglycerol(16:0/0:0/16:0)ChEBI
Diacylglycerol(32:0)ChEBI
Glyceryl 1,3-dipalmitateChEBI
2-Hydroxypropane-1,3-diyl dipalmitic acidGenerator
Glyceryl 1,3-dipalmitic acidGenerator
Glycerol 1,3-dihexadecanoic acidGenerator
DiglycerideLipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
1-hexadecanoyl-3-hexadecanoyl-sn-glycerolLipid Annotator, HMDB
1-palmitoyl-3-palmitoyl-sn-glycerolLipid Annotator, HMDB
1,3-Di-(hexadecanoyl)-glycerolHMDB
1,3-Di-O-hexadecanoylglycerolHMDB
1,3-Di-palmitinHMDB
1,3-Dihexa-decanoyl-rac-glycerolHMDB
1,3-Dipalmitoyl-glycerolHMDB
a,A'-dipalmitinHMDB
alpha,gamma-DipalmitinHMDB
DipalmitinHMDB
Glycerol 1,3-dipalmitateHMDB
Glycerol dipalmitateHMDB
Glyceryl dipalmitateHMDB
Hexadecanoic acid 2-hydroxy-1,3-propanediyl esterHMDB
Hexadecanoic acid, 2-hydroxy-1,3-propanediyl esterHMDB
Hexadecanoic acid, diester with 1,2,3-propanetriolHMDB
1,2-Dipalmitoyl glycerolMeSH
Chemical FormulaC35H68O5
Average Molecular Weight568.9114
Monoisotopic Molecular Weight568.506675286
IUPAC Name3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
Traditional Name3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
InChI KeyGFAZGHREJPXDMH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.94ALOGPS
logP12ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity167.7 m³·mol⁻¹ChemAxon
Polarizability75.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9442002000-1c70e6cdb9d0059c9f78View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1164090000-f61c5a8687070d32034fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ds-3593120000-1d4e9a2895d78194c6eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-3960300000-18ebc7c42009a935f42cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0091040000-f87df3a9edff9da54159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1091000000-ae622c34c161eca19027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-3090000000-140c0a7e836fa18c5835View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02t9-2145390000-29d316fbbfc29fddb910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hti-9253430000-f85adc23f2f603cc2303View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rg-9431000000-da30c3887845539a207cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0054090000-657b54d3b8edcbfabb3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2093020000-fc77918b8536842e1159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-0090000000-b8e34fb91883d8a80048View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0031011
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003001
KNApSAcK IDC00054349
Chemspider ID61457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68149
PDB IDNot Available
ChEBI ID77619
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available