Showing metabocard for DG(12:0/0:0/i-21:0) (BMDB0064392)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:42:46 UTC
Update Date2020-04-22 15:58:55 UTC
BMDB IDBMDB0064392
Secondary Accession Numbers
  • BMDB64392
Metabolite Identification
Common NameDG(12:0/0:0/i-21:0)
DescriptionDG(12:0/0:0/i-21:0) 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-Dodecanoyl-3-isoheneicosanoyl-sn-glycerolHMDB
DG(33:0)HMDB
Diacylglycerol(12:0/0:0/i-21:0)HMDB
DAG(12:0/0:0/I-21:0)HMDB
DiglycerideHMDB
Diacylglycerol(33:0)HMDB
DiacylglycerolHMDB
DAG(33:0)HMDB
DG(12:0/0:0/i-21:0)Lipid Annotator
Chemical FormulaC36H70O5
Average Molecular Weight582.951
Monoisotopic Molecular Weight582.522325354
IUPAC Name(2R)-3-(dodecanoyloxy)-2-hydroxypropyl 19-methylicosanoate
Traditional Name(2R)-3-(dodecanoyloxy)-2-hydroxypropyl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C36H70O5/c1-4-5-6-7-8-16-20-23-26-29-35(38)40-31-34(37)32-41-36(39)30-27-24-21-18-15-13-11-9-10-12-14-17-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m1/s1
InChI KeyOOWAMSJMUOESQR-UUWRZZSWSA-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
logP9.96ALOGPS
logP12.29ChemAxon
logS-7.5ALOGPS
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 Count34ChemAxon
Refractivity172.25 m³·mol⁻¹ChemAxon
Polarizability77.86 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, Positivesplash10-0a5i-9813222000-6903c5de444a190cf39aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(12:0/0:0/i-21:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-0225090000-29bfe593546ba880dc2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05c2-4539020000-794f52be3f9b0f618106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-1819000000-febc7652c5616c1426d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4334090000-852e922a06af30d9518fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9315050000-61832fe88d2b1ad9c231View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9201000000-4373b8353e6f1bb59c75View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093120
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065082
KNApSAcK IDNot Available
Chemspider ID59693301
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800545
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available