Showing metabocard for DG(a-13:0/0:0/13:0) (BMDB0064444)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:44 UTC
Update Date2020-04-22 15:59:14 UTC
BMDB IDBMDB0064444
Secondary Accession Numbers
  • BMDB64444
Metabolite Identification
Common NameDG(a-13:0/0:0/13:0)
DescriptionDG(a-13:0/0:0/13:0) 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-Anteisotridecanoyl-3-animal fats-sn-glycerolHMDB
DAG(26:0)HMDB
Diacylglycerol(26:0)HMDB
1-Anteisotridecanoyl-3-tridecyloyl-sn-glycerolHMDB
DiglycerideHMDB
DAG(A-13:0/0:0/13:0)HMDB
DG(26:0)HMDB
Diacylglycerol(a-13:0/0:0/13:0)HMDB
DiacylglycerolHMDB
DG(a-13:0/0:0/13:0)Lipid Annotator
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2S)-2-hydroxy-3-[(10-methyldodecanoyl)oxy]propyl tridecanoate
Traditional Name(2S)-2-hydroxy-3-[(10-methyldodecanoyl)oxy]propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C29H56O5/c1-4-6-7-8-9-10-11-12-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-13-15-18-21-26(3)5-2/h26-27,30H,4-25H2,1-3H3/t26?,27-/m0/s1
InChI KeyYSGYAIIUOHNKLY-GEVKEYJPSA-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
logP8.8ALOGPS
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
Polarizability62.69 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, Positivesplash10-00kf-4903120000-bcab458b98f452f09235View 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, Positivesplash10-0079-4660900000-23ae046db0400dca2077View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9840500000-a1ec6d9192bd9002e617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9310000000-bf2134771955c1f27c5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0090600000-d2513e6740db5b51ccf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-2390100000-f27e1f5b75447c52d2d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-0790000000-a72c8c5cbb4a8d538014View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093172
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065133
KNApSAcK IDNot Available
Chemspider ID59692255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799500
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available