Showing metabocard for DG(i-20:0/a-25:0/0:0) (BMDB0065496)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:04 UTC
Update Date2020-04-22 16:05:54 UTC
BMDB IDBMDB0065496
Secondary Accession Numbers
  • BMDB65496
Metabolite Identification
Common NameDG(i-20:0/a-25:0/0:0)
DescriptionDG(i-20:0/a-25:0/0:0) 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/a-25:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-anteisopentacosanoyl-sn-glycerolSMPDB, HMDB
DG(i-20:0/a-25:0)SMPDB, HMDB
DG(45:0)SMPDB, HMDB
Dag(i-20:0/a-25:0)SMPDB, HMDB
Dag(45:0)SMPDB, HMDB
Diacylglycerol(i-20:0/a-25:0)SMPDB, HMDB
Diacylglycerol(45:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-20:0/a-25:0/0:0)SMPDB
(2S)-1-Hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC48H94O5
Average Molecular Weight751.275
Monoisotopic Molecular Weight750.710126127
IUPAC Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C48H94O5/c1-5-45(4)39-35-31-27-23-19-15-10-8-6-7-9-11-17-21-25-29-33-37-41-48(51)53-46(42-49)43-52-47(50)40-36-32-28-24-20-16-13-12-14-18-22-26-30-34-38-44(2)3/h44-46,49H,5-43H2,1-4H3/t45?,46-/m0/s1
InChI KeyVODQMQSPKVAZIT-RIVVNBGWSA-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
logP10.71ALOGPS
logP17.47ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity227.41 m³·mol⁻¹ChemAxon
Polarizability102 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, Positivesplash10-014i-0000000900-de9f50d228657076f18cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0009900900-b3001fb6dfe94fc634abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0009900900-3d1b2adf3a8450af2647View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-76e4ce964bb5fb61b73bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-76e4ce964bb5fb61b73bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03do-0009900100-e2e05493db277ce6fef2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-2019500600-444e1a5a216d0972a44eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4039100100-5c4f3b172a6d99d1d865View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aos-9312000000-eee8890e830389cf0043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-fd483fae4e2a805d81d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0008800900-0785841c11183ac81246View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0008800900-acec1c5c24923abb83efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-1009000400-004c3d2a53b0f3ec7486View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2019300000-c8b6de05dd470adb8025View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-2139000000-94f1b6049cd8d9e700b7View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094225
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066181
KNApSAcK IDNot Available
Chemspider ID74858591
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802693
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available