Showing metabocard for DG(16:0/0:0/i-16:0) (BMDB0064919)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:52:48 UTC
Update Date2020-04-22 16:02:14 UTC
BMDB IDBMDB0064919
Secondary Accession Numbers
  • BMDB64919
Metabolite Identification
Common NameDG(16:0/0:0/i-16:0)
DescriptionDG(16:0/0:0/i-16:0) 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-isohexadecanoyl-sn-glycerolHMDB
Diacylglycerol(16:0/0:0/i-16:0)HMDB
DAG(32:0)HMDB
DiglycerideHMDB
DG(32:0)HMDB
DAG(16:0/0:0/I-16:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(32:0)HMDB
1-Palmitoyl-3-isohexadecanoyl-sn-glycerolHMDB
DG(16:0/0:0/i-16:0)Lipid Annotator
Chemical FormulaC35H68O5
Average Molecular Weight568.924
Monoisotopic Molecular Weight568.50667529
IUPAC Name(2R)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl hexadecanoate
Traditional Name(2R)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H68O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-34(37)39-30-33(36)31-40-35(38)29-26-23-20-17-14-13-15-18-21-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m1/s1
InChI KeyXNJBPCACZSSANV-MGBGTMOVSA-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
logP9.8ALOGPS
logP11.85ChemAxon
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 Count33ChemAxon
Refractivity167.65 m³·mol⁻¹ChemAxon
Polarizability75.7 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, Positivesplash10-01w0-9874102000-3cd45cd70299b068557dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:0/0:0/i-16:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0093080000-619b6b05288af6a5f3f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2092010000-b4abd4f1457681a8ae8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0190000000-f54310c994fbbf375ec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02ti-5265190000-a334406a3bc6560e0325View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c09-9231110000-c80956264cced89f2143View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9220000000-a573124bdf35ec916b27View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093647
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065607
KNApSAcK IDNot Available
Chemspider ID59692716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799957
PDB IDNot Available
ChEBI ID170332
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available