Showing metabocard for DG(i-24:0/i-24:0/0:0) (BMDB0065848)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:09:09 UTC
Update Date2020-05-21 16:29:26 UTC
BMDB IDBMDB0065848
Secondary Accession Numbers
  • BMDB65848
Metabolite Identification
Common NameDG(i-24:0/i-24:0/0:0)
DescriptionDG(i-24:0/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(i-24:0/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-isotetracosanoyl-2-isotetracosanoyl-sn-glycerolSMPDB, HMDB
DG(i-24:0/i-24:0)SMPDB, HMDB
DG(48:0)SMPDB, HMDB
Dag(i-24:0/i-24:0)SMPDB, HMDB
Dag(48:0)SMPDB, HMDB
Diacylglycerol(i-24:0/i-24:0)SMPDB, HMDB
Diacylglycerol(48:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-24:0/i-24:0/0:0)SMPDB
1,2-diisotetracosanoyl-rac-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC51H100O5
Average Molecular Weight793.356
Monoisotopic Molecular Weight792.75707632
IUPAC Name(2S)-1-hydroxy-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-hydroxy-3-[(22-methyltricosanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C51H100O5/c1-47(2)41-37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-43-50(53)55-46-49(45-52)56-51(54)44-40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-42-48(3)4/h47-49,52H,5-46H2,1-4H3/t49-/m0/s1
InChI KeyUQYCSWZEZGGRFM-GGCSAXROSA-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
logP10.68ALOGPS
logP18.8ChemAxon
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 Count48ChemAxon
Refractivity241.21 m³·mol⁻¹ChemAxon
Polarizability108.61 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, Positivesplash10-03di-0000000090-690147cc4a3ee20e49ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900710-c4bfe978cb5297b1f2a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0000900360-dbfb640185afd361ecfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-eb9e977d02e059b7c15dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-eb9e977d02e059b7c15dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0001900010-2cec15d3d79a3d2cf108View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-849af1ede963c5635701View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900710-8df537ad59bad33cbe58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0000900360-6d0bce798f50ae657545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-2005800900-462fca2b7e82539a8d13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-3019700300-bfc112e9113eff580b6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9408300000-1e3662c2012f8b385f10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1005400900-89b853af017ea2384165View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1009200000-82e752b9eafa9af7cdd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1009000000-a25c6d29c0b7dd11c4b9View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094578
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066534
KNApSAcK IDNot Available
Chemspider ID74858768
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802869
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(i-24:0/i-24:0/0:0) + Lauroyl-CoA → TG(i-24:0/i-24:0/12:0) + Coenzyme Adetails
DG(i-24:0/i-24:0/0:0) + Tridecanoyl-CoA → TG(i-24:0/i-24:0/13:0) + Coenzyme Adetails
DG(i-24:0/i-24:0/0:0) + Palmityl-CoA → TG(i-24:0/i-24:0/16:0) + Coenzyme Adetails
DG(i-24:0/i-24:0/0:0) + Heptadecanoyl CoA → TG(i-24:0/i-24:0/17:0) + Coenzyme Adetails
DG(i-24:0/i-24:0/0:0) + Stearoyl-CoA → TG(i-24:0/i-24:0/18:0) + Coenzyme Adetails