Showing metabocard for DG(13:0/0:0/i-12:0) (BMDB0064434)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:30 UTC
Update Date2020-04-22 15:59:11 UTC
BMDB IDBMDB0064434
Secondary Accession Numbers
  • BMDB64434
Metabolite Identification
Common NameDG(13:0/0:0/i-12:0)
DescriptionDG(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-Animal fats-3-isododecanoyl-sn-glycerolHMDB
DG(25:0)HMDB
DAG(25:0)HMDB
Diacylglycerol(13:0/0:0/i-12:0)HMDB
Diacylglycerol(25:0)HMDB
DiglycerideHMDB
DAG(13:0/0:0/I-12:0)HMDB
DiacylglycerolHMDB
1-Tridecyloyl-3-isododecanoyl-sn-glycerolHMDB
DG(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 tridecanoate
Traditional Name(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C28H54O5/c1-4-5-6-7-8-9-10-11-15-18-21-27(30)32-23-26(29)24-33-28(31)22-19-16-13-12-14-17-20-25(2)3/h25-26,29H,4-24H2,1-3H3/t26-/m1/s1
InChI KeyFXITUXPWENFRLE-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
logP8.36ALOGPS
logP8.73ChemAxon
logS-6.8ALOGPS
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 Count26ChemAxon
Refractivity135.44 m³·mol⁻¹ChemAxon
Polarizability60.64 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, Positivesplash10-056r-7902100000-5b83ee482bf504d23a67View 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, Positivesplash10-00di-5651900000-018fc1065d73774cf035View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9621300000-2d46f85b03408168c663View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-4c7320c66c58b12052fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0280900000-107e0636129fc162c689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-4790200000-8790cff684b2525053c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-0940000000-6d556021a7776a3fec02View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093162
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065123
KNApSAcK IDNot Available
Chemspider ID59692117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799362
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available