Showing metabocard for DG(a-21:0/i-22:0/0:0) (BMDB0065659)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:05:52 UTC
Update Date2020-04-22 16:06:56 UTC
BMDB IDBMDB0065659
Secondary Accession Numbers
  • BMDB65659
Metabolite Identification
Common NameDG(a-21:0/i-22:0/0:0)
DescriptionDG(a-21:0/i-22:0/0:0) 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. DG(a-21:0/i-22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheneicosanoyl-2-isodocosanoyl-sn-glycerolSMPDB, HMDB
DG(a-21:0/i-22:0)SMPDB, HMDB
DG(43:0)SMPDB, HMDB
Dag(a-21:0/i-22:0)SMPDB, HMDB
Dag(43:0)SMPDB, HMDB
Diacylglycerol(a-21:0/i-22:0)SMPDB, HMDB
Diacylglycerol(43:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-21:0/i-22:0/0:0)SMPDB
(2S)-1-Hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoic acidGenerator, HMDB
Chemical FormulaC46H90O5
Average Molecular Weight723.221
Monoisotopic Molecular Weight722.678825998
IUPAC Name(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate
Traditional Name(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m0/s1
InChI KeySIUIMTNVBMRVAA-GGEHFJKESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 locationsNot Available
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
logP10.64ALOGPS
logP16.58ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity218.21 m³·mol⁻¹ChemAxon
Polarizability97.64 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 (TMS_1_1) - 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, Positivesplash10-0006-0000000900-cc2927bbfd486d528028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053t-0009000400-42bf66535b8213310b58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001n-0009000400-9d76d4d11891024c5522View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-1009000400-6d60f8723bbe9253b933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g0-1009000000-d7901488f2da193b0fffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adr-1009000000-109128d2122f0c81fffcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1009000400-4ffab538166de553ea58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-2009000100-9e7217ce6c6a9791eb5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9304000000-89f96bc03ee451d0725eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-405aa1fe3f3de57e9e04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053t-0009000400-5a44ce2991791b2c9afcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001n-0009000400-ac1ac636b1913cfa696fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-99d7755d82d406b506e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-99d7755d82d406b506e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b90-0001900000-4f4c1edb996ce03fbd00View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094389
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066345
KNApSAcK IDNot Available
Chemspider ID74858671
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802773
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available