Showing metabocard for DG(a-13:0/0:0/i-12:0) (BMDB0064428)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:23 UTC
Update Date2020-04-22 15:59:08 UTC
BMDB IDBMDB0064428
Secondary Accession Numbers
  • BMDB64428
Metabolite Identification
Common NameDG(a-13:0/0:0/i-12:0)
DescriptionDG(a-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-Anteisotridecanoyl-3-isododecanoyl-sn-glycerolHMDB
DG(25:0)HMDB
DAG(25:0)HMDB
DiglycerideHMDB
Diacylglycerol(25:0)HMDB
DAG(A-13:0/0:0/I-12:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(a-13:0/0:0/i-12:0)HMDB
DG(a-13:0/0:0/i-12:0)Lipid Annotator
Chemical FormulaC28H54O5
Average Molecular Weight470.735
Monoisotopic Molecular Weight470.397124839
IUPAC Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
Traditional Name(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl 10-methyldodecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C28H54O5/c1-5-25(4)19-15-11-7-9-13-17-21-28(31)33-23-26(29)22-32-27(30)20-16-12-8-6-10-14-18-24(2)3/h24-26,29H,5-23H2,1-4H3/t25?,26-/m0/s1
InChI KeyXNDVMSVKXAJQDU-AMVUTOCUSA-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
logP8.11ALOGPS
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
Polarizability60.31 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, Positivesplash10-0a6r-9802100000-46a4b863d70bc9fd7fdeView 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, Negativesplash10-014i-0280900000-fb68c9de2c8609f35a4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-4790200000-3cd0cee42f5a8df7ceb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r2-0940000000-c9faac6a9ea6a700091dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4650900000-246a1fa24070cbc96708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-8931300000-6a7704291ccf358eff2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9300000000-a6d952080449bb75d9bdView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093156
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065117
KNApSAcK IDNot Available
Chemspider ID59692119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799364
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available