Showing metabocard for DG(i-13:0/0:0/i-12:0) (BMDB0064432)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:27 UTC
Update Date2020-04-22 15:59:10 UTC
BMDB IDBMDB0064432
Secondary Accession Numbers
  • BMDB64432
Metabolite Identification
Common NameDG(i-13:0/0:0/i-12:0)
DescriptionDG(i-13:0/0:0/i-12:0) 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-Isotridecanoyl-3-isododecanoyl-sn-glycerolHMDB
Diacylglycerol(i-13:0/0:0/i-12:0)HMDB
DG(25:0)HMDB
DAG(25:0)HMDB
Diacylglycerol(25:0)HMDB
DAG(I-13:0/0:0/I-12:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DG(i-13:0/0:0/i-12:0)Lipid Annotator
Chemical FormulaC28H54O5
Average Molecular Weight470.735
Monoisotopic Molecular Weight470.397124839
IUPAC Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 11-methyldodecanoate
Traditional Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 11-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C28H54O5/c1-24(2)18-14-10-6-5-7-12-16-20-27(30)32-22-26(29)23-33-28(31)21-17-13-9-8-11-15-19-25(3)4/h24-26,29H,5-23H2,1-4H3/t26-/m1/s1
InChI KeyTVXZONSWKFRFAW-AREMUKBSSA-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
logP7.85ALOGPS
logP8.58ChemAxon
logS-6.7ALOGPS
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 Count25ChemAxon
Refractivity135.39 m³·mol⁻¹ChemAxon
Polarizability60.47 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, Positivesplash10-00or-9617510000-2dd0331b0d00e3f3cd73View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0280900000-af543dacc782775867aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-3790200000-f00024db6f2f46a8d022View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-0940000000-1dcfdf465ad3312ab52eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2650900000-d2f1d56bee88935d013bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9831500000-bf3c2805e53d3a111841View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9510000000-bb630ea18cef54a2e49eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093160
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065121
KNApSAcK IDNot Available
Chemspider ID59692121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799366
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available