Showing metabocard for DG(10:0/0:0/i-16:0) (BMDB0064258)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:24 UTC
Update Date2020-04-22 15:58:04 UTC
BMDB IDBMDB0064258
Secondary Accession Numbers
  • BMDB64258
Metabolite Identification
Common NameDG(10:0/0:0/i-16:0)
DescriptionDG(10:0/0:0/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-Animal fats-3-isohexadecanoyl-sn-glycerolHMDB
1-Decanoic acid-3-isohexadecanoyl-sn-glycerolHMDB
DAG(26:0)HMDB
Diacylglycerol(26:0)HMDB
Diacylglycerol(10:0/0:0/i-16:0)HMDB
DiglycerideHMDB
DG(26:0)HMDB
DAG(10:0/0:0/I-16:0)HMDB
DiacylglycerolHMDB
DG(10:0/0:0/i-16:0)Lipid Annotator
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 14-methylpentadecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H56O5/c1-4-5-6-7-12-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-11-9-8-10-13-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m1/s1
InChI KeyVWAUPFABUUYBFF-HHHXNRCGSA-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
logP8.65ALOGPS
logP9.18ChemAxon
logS-7ALOGPS
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 Count27ChemAxon
Refractivity140.04 m³·mol⁻¹ChemAxon
Polarizability62.88 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, Positivesplash10-03ki-9541220000-cf2589c070f93a912ac2View 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, Positivesplash10-000i-4452900000-48ecc4001c0fa66c52b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9431200000-024a4f6dcc9a8ffbe77aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5i-9210000000-57968096e248191f9868View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0361900000-887fdbd81a203d8431c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-3491100000-1cbee0d9e2829bcbb989View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi9-1960000000-bf18e6da4375a7cbb6ffView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092986
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064948
KNApSAcK IDNot Available
Chemspider ID59692676
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799919
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available