Showing metabocard for DG(16:0/0:0/8:0) (BMDB0064869)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:51:50 UTC
Update Date2020-04-22 16:01:56 UTC
BMDB IDBMDB0064869
Secondary Accession Numbers
  • BMDB64869
Metabolite Identification
Common NameDG(16:0/0:0/8:0)
DescriptionDG(16:0/0:0/8:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-3-capryloyl-sn-glycerolHMDB
DG(24:0)HMDB
DiglycerideHMDB
DAG(24:0)HMDB
DAG(16:0/0:0/8:0)HMDB
DiacylglycerolHMDB
1-Palmitoyl-3-octanoyl-sn-glycerolHMDB
Diacylglycerol(16:0/0:0/8:0)HMDB
Diacylglycerol(24:0)HMDB
DG(16:0/0:0/8:0)Lipid Annotator
Chemical FormulaC27H52O5
Average Molecular Weight456.708
Monoisotopic Molecular Weight456.381474774
IUPAC Name(2S)-2-hydroxy-3-(octanoyloxy)propyl hexadecanoate
Traditional Name(2S)-2-hydroxy-3-(octanoyloxy)propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C27H52O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-27(30)32-24-25(28)23-31-26(29)21-19-17-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m0/s1
InChI KeyNNFWFJOSHUBWOJ-VWLOTQADSA-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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell 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
logP8.26ALOGPS
logP8.45ChemAxon
logS-6.8ALOGPS
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 Count26ChemAxon
Refractivity130.89 m³·mol⁻¹ChemAxon
Polarizability58.96 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, Positivesplash10-00bi-9553300000-62751151b6390b841f27View 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, Positivesplash10-0a4i-2253900000-72af6bc9a912e2e589abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9364100000-26e21e2e3df3e074d34cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9210000000-02820190595a4783e54fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-3678900000-192c253a624a6b2b2af1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0adu-5892200000-05cf21fd2a6ad501ed98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1950000000-d194729a6feb99c788caView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093597
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065557
KNApSAcK IDNot Available
Chemspider ID59692010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799255
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available