Showing metabocard for DG(i-20:0/22:0/0:0) (BMDB0065486)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:02:54 UTC
Update Date2020-04-22 16:05:50 UTC
BMDB IDBMDB0065486
Secondary Accession Numbers
  • BMDB65486
Metabolite Identification
Common NameDG(i-20:0/22:0/0:0)
DescriptionDG(i-20:0/22:0/0:0) 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(i-20:0/22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-behenoyl-sn-glycerolSMPDB, HMDB
DG(i-20:0/22:0)SMPDB, HMDB
DG(42:0)SMPDB, HMDB
Dag(i-20:0/22:0)SMPDB, HMDB
Dag(42:0)SMPDB, HMDB
Diacylglycerol(i-20:0/22:0)SMPDB, HMDB
Diacylglycerol(42:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-20:0/22:0/0:0)SMPDB
1-isoeicosanoyl-2-docosanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl docosanoic acidGenerator, HMDB
Chemical FormulaC45H88O5
Average Molecular Weight709.194
Monoisotopic Molecular Weight708.663175934
IUPAC Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl docosanoate
Traditional Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H88O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-45(48)50-43(40-46)41-49-44(47)38-35-32-29-26-23-20-18-17-19-22-25-28-31-34-37-42(2)3/h42-43,46H,4-41H2,1-3H3/t43-/m0/s1
InChI KeyMQHPPPBNKHZMIQ-QLKFWGTOSA-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
logP10.62ALOGPS
logP16.29ChemAxon
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
Refractivity213.66 m³·mol⁻¹ChemAxon
Polarizability95.95 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, Positivesplash10-004i-0000000900-f16dd6f166eeb6d549a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014n-0009003100-91a8e08daf0fcb13a799View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016t-0009000300-19e03577966ab24c6c4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-1009000400-8fe1ac37b51be8fad997View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ki-2019000000-17ba26d15e0b65c48cdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08mu-1029000000-e2c7cb3f6729984a4001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-4f4c18e44afe1a6526acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-4f4c18e44afe1a6526acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014o-0009600100-f2fcddbc42bfc277c094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fs-1019001200-b796674bdf737fcf456bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3129001000-cc02fa1313e5727e3af4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-9214000000-71d012639b5325cdd732View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-8a0fc0e6abee337f435dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014n-0009003100-185d0bc4f40e9a8fbf1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016t-0009000300-3450754fc96969b9bef7View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094215
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066171
KNApSAcK IDNot Available
Chemspider ID74858586
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802688
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available