Showing metabocard for DG(8:0/0:0/i-13:0) (BMDB0064182)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:01 UTC
Update Date2020-04-22 15:57:35 UTC
BMDB IDBMDB0064182
Secondary Accession Numbers
  • BMDB64182
Metabolite Identification
Common NameDG(8:0/0:0/i-13:0)
DescriptionDG(8:0/0:0/i-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-Isotridecanoyl-3-capryloyl-sn-glycerolHMDB
1-Isotridecanoyl-3-octanoyl-sn-glycerolHMDB
DiglycerideHMDB
DG(I-13:0/0:0/8:0)HMDB
Diacylglycerol(i-13:0/0:0/8:0)HMDB
DG(21:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(21:0)HMDB
DAG(I-13:0/0:0/8:0)HMDB
DAG(21:0)HMDB
Chemical FormulaC24H46O5
Average Molecular Weight414.627
Monoisotopic Molecular Weight414.334524581
IUPAC Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 11-methyldodecanoate
Traditional Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 11-methyldodecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C24H46O5/c1-4-5-6-10-14-17-23(26)28-19-22(25)20-29-24(27)18-15-12-9-7-8-11-13-16-21(2)3/h21-22,25H,4-20H2,1-3H3/t22-/m1/s1
InChI KeyWERVMXDPXKZSOF-JOCHJYFZSA-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
logP7.05ALOGPS
logP6.96ChemAxon
logS-6ALOGPS
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 Count22ChemAxon
Refractivity117.04 m³·mol⁻¹ChemAxon
Polarizability52.26 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, Positivesplash10-01dr-9611100000-9c613a4cc8b457d571b9View 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 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, Negativesplash10-03dr-2490400000-7ef21bc3da2894c8a865View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ml-4970100000-24058388acbc5a5e697dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-0920000000-adf284b0dd55c8567854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5561900000-a915d465da01cf4d9b84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i1-9430000000-29c7cc6cb9f1db59ad8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9200000000-4f969413eb40f15fbf91View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092910
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064872
KNApSAcK IDNot Available
Chemspider ID59692221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799465
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available