Showing metabocard for DG(14:0/0:0/i-22:0) (BMDB0064690)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:48:40 UTC
Update Date2020-04-22 16:00:48 UTC
BMDB IDBMDB0064690
Secondary Accession Numbers
  • BMDB64690
Metabolite Identification
Common NameDG(14:0/0:0/i-22:0)
DescriptionDG(14:0/0:0/i-22:0) 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-Tetradecanoyl-3-isodocosanoyl-sn-glycerolHMDB
Diacylglycerol(14:0/0:0/i-22:0)HMDB
DG(36:0)HMDB
DAG(14:0/0:0/I-22:0)HMDB
DAG(36:0)HMDB
Diacylglycerol(36:0)HMDB
1-Myristoyl-3-isodocosanoyl-sn-glycerolHMDB
DiglycerideHMDB
DiacylglycerolHMDB
DG(14:0/0:0/i-22:0)Lipid Annotator
Chemical FormulaC39H76O5
Average Molecular Weight625.032
Monoisotopic Molecular Weight624.569275547
IUPAC Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C39H76O5/c1-4-5-6-7-8-9-16-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-15-13-11-10-12-14-17-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m1/s1
InChI KeyLISKIJUJXXESSQ-DIPNUNPCSA-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
logP10.27ALOGPS
logP13.62ChemAxon
logS-7.6ALOGPS
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 Count37ChemAxon
Refractivity186.05 m³·mol⁻¹ChemAxon
Polarizability84.3 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, Positivesplash10-05ai-8923102000-369edf31b39da979a93aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:0/0:0/i-22:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0045109000-c0f7b6b9ee611cb91c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g0-4089002000-46e2f29844d76ea860feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05br-2389000000-0ae7fd1d011e5375eb8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6056029000-d5fc3b2b18ddb67bedb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9125022000-4bf537099d1195095c13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9101000000-dee81a92e72f15bcf50eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093418
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065379
KNApSAcK IDNot Available
Chemspider ID59693491
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800733
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available