Showing metabocard for DG(10:0/0:0/a-13:0) (BMDB0064244)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:40:10 UTC
Update Date2020-04-22 15:57:59 UTC
BMDB IDBMDB0064244
Secondary Accession Numbers
  • BMDB64244
Metabolite Identification
Common NameDG(10:0/0:0/a-13:0)
DescriptionDG(10:0/0:0/a-13:0) 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-anteisotridecanoyl-sn-glycerolHMDB
Diacylglycerol(10:0/0:0/a-13:0)HMDB
DiglycerideHMDB
DG(23:0)HMDB
DAG(10:0/0:0/A-13:0)HMDB
Diacylglycerol(23:0)HMDB
DAG(23:0)HMDB
DiacylglycerolHMDB
1-Decanoic acid-3-anteisotridecanoyl-sn-glycerolHMDB
DG(10:0/0:0/a-13:0)Lipid Annotator
Chemical FormulaC26H50O5
Average Molecular Weight442.681
Monoisotopic Molecular Weight442.36582471
IUPAC Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 10-methyldodecanoate
Traditional Name(2R)-3-(decanoyloxy)-2-hydroxypropyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C26H50O5/c1-4-6-7-8-9-13-16-19-25(28)30-21-24(27)22-31-26(29)20-17-14-11-10-12-15-18-23(3)5-2/h23-24,27H,4-22H2,1-3H3/t23?,24-/m1/s1
InChI KeySJNOWYLXHCVWHY-XMMISQBUSA-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
logP7.89ALOGPS
logP7.84ChemAxon
logS-6.4ALOGPS
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 Count24ChemAxon
Refractivity126.24 m³·mol⁻¹ChemAxon
Polarizability56.25 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, Positivesplash10-00p1-8902300000-ffcd960408182b16ba23View 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, Negativesplash10-0006-0370900000-82df6545b0911b1c53e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022a-4790200000-fd02c099440522202a10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h2b-0930000000-b1493fe1cf7a70ef9003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3650900000-f6c73a7109a5db2806c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9830300000-e14c3ab653952494fec9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9210000000-f2bd259553ab37d8bc7aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092972
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064934
KNApSAcK IDNot Available
Chemspider ID59692229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799473
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available