Showing metabocard for DG(i-16:0/0:0/18:0) (BMDB0064933)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:53:03 UTC
Update Date2020-04-22 16:02:20 UTC
BMDB IDBMDB0064933
Secondary Accession Numbers
  • BMDB64933
Metabolite Identification
Common NameDG(i-16:0/0:0/18:0)
DescriptionDG(i-16:0/0:0/18:0) 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-Isohexadecanoyl-3-octadecanoyl-sn-glycerolHMDB
1-Isohexadecanoyl-3-stearoyl-sn-glycerolHMDB
Diacylglycerol(i-16:0/0:0/18:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DAG(I-16:0/0:0/18:0)HMDB
DG(34:0)HMDB
DAG(34:0)HMDB
Diacylglycerol(34:0)HMDB
DG(i-16:0/0:0/18:0)Lipid Annotator
Chemical FormulaC37H72O5
Average Molecular Weight596.978
Monoisotopic Molecular Weight596.537975418
IUPAC Name(2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl octadecanoate
Traditional Name(2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C37H72O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-36(39)41-32-35(38)33-42-37(40)31-28-25-22-19-16-15-17-20-23-26-29-34(2)3/h34-35,38H,4-33H2,1-3H3/t35-/m0/s1
InChI KeyMRAFDBQWCXKQKT-DHUJRADRSA-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
logP10.07ALOGPS
logP12.73ChemAxon
logS-7.5ALOGPS
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 Count35ChemAxon
Refractivity176.85 m³·mol⁻¹ChemAxon
Polarizability79.93 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, Positivesplash10-022i-9852002000-4a1fa3a7a039c228a4feView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(i-16:0/0:0/18:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0064090000-0b0ad6b3db53c77c0c7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac9-2093010000-0486641dc7ffd92434ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1191000000-16e27f7d2a87daa563b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5166190000-f85f807440a632d7b9d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9232120000-891fade91e73642d6af2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9211000000-f5a5bd58a9f4044725fcView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093661
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065621
KNApSAcK IDNot Available
Chemspider ID59693002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800245
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available