Showing metabocard for DG(a-25:0/i-24:0/0:0) (BMDB0065908)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:10:21 UTC
Update Date2020-04-22 16:08:30 UTC
BMDB IDBMDB0065908
Secondary Accession Numbers
  • BMDB65908
Metabolite Identification
Common NameDG(a-25:0/i-24:0/0:0)
DescriptionDG(a-25:0/i-24:0/0:0) 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-25:0/i-24:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-isotetracosanoyl-sn-glycerolSMPDB, HMDB
DG(a-25:0/i-24:0)SMPDB, HMDB
DG(49:0)SMPDB, HMDB
Dag(a-25:0/i-24:0)SMPDB, HMDB
Dag(49:0)SMPDB, HMDB
Diacylglycerol(a-25:0/i-24:0)SMPDB, HMDB
Diacylglycerol(49:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-25:0/i-24:0/0:0)SMPDB
(2S)-3-Hydroxy-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC52H102O5
Average Molecular Weight807.383
Monoisotopic Molecular Weight806.772726384
IUPAC Name(2S)-3-hydroxy-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-3-hydroxy-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C52H102O5/c1-5-49(4)43-39-35-31-27-23-19-15-11-7-9-12-16-20-24-28-32-36-40-44-51(54)56-47-50(46-53)57-52(55)45-41-37-33-29-25-21-17-13-8-6-10-14-18-22-26-30-34-38-42-48(2)3/h48-50,53H,5-47H2,1-4H3/t49?,50-/m0/s1
InChI KeyFLGRURAOAAMENT-GOOVXGPGSA-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
logP10.81ALOGPS
logP19.25ChemAxon
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 Count49ChemAxon
Refractivity245.81 m³·mol⁻¹ChemAxon
Polarizability110.53 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-dc4795917da71d2540a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0000900310-fb462eb9af9b42e3da30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0000900030-a2b7b646d311eb9c02a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-5fee70474ca80d57d941View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0000900310-75eb0421d2fc079eff1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009i-0000900030-67d03a11cfbaaabab4abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-1009300050-67800f6878e7e5a47255View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ls-2009100000-aa9b705ff1b86c18ec98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02aj-1009000000-dbb9b64002ead80d3b72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-01e7cd24f1fd2ccdb356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-01e7cd24f1fd2ccdb356View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dk-0000900000-ade035c997790b5d1d84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zi0-2009600140-5662670ad8ac16df7d84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-3009300100-c96312eefa552baae163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pxr-9304100000-ae9d240fffca44f4c957View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094638
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066594
KNApSAcK IDNot Available
Chemspider ID74858798
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802899
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available