Showing metabocard for DG(a-25:0/a-25:0/0:0) (BMDB0065910)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 17:10:23 UTC
Update Date2020-05-21 16:29:20 UTC
BMDB IDBMDB0065910
Secondary Accession Numbers
  • BMDB65910
Metabolite Identification
Common NameDG(a-25:0/a-25:0/0:0)
DescriptionDG(a-25:0/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(a-25:0/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-anteisopentacosanoyl-2-anteisopentacosanoyl-sn-glycerolSMPDB, HMDB
DG(a-25:0/a-25:0)SMPDB, HMDB
DG(50:0)SMPDB, HMDB
Dag(a-25:0/a-25:0)SMPDB, HMDB
Dag(50:0)SMPDB, HMDB
Diacylglycerol(a-25:0/a-25:0)SMPDB, HMDB
Diacylglycerol(50:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(a-25:0/a-25:0/0:0)SMPDB
1,2-dianteisopentacosanoyl-rac-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC53H104O5
Average Molecular Weight821.41
Monoisotopic Molecular Weight820.788376449
IUPAC Name(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-hydroxy-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C53H104O5/c1-5-49(3)43-39-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-41-45-52(55)57-48-51(47-54)58-53(56)46-42-38-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-40-44-50(4)6-2/h49-51,54H,5-48H2,1-4H3/t49?,50?,51-/m0/s1
InChI KeyKTEUGLRDKSQHDS-WBJJBJBOSA-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
logP10.89ALOGPS
logP19.69ChemAxon
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 Count50ChemAxon
Refractivity250.41 m³·mol⁻¹ChemAxon
Polarizability112.54 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, Positivesplash10-000i-0000000090-061f90515e7da31376e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0000900090-a894a49b120b5df5894eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000900090-b0a5eb8b30e6f1e3914dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00y0-1004900080-5b90782aceda5e2b2042View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bi-3009600020-d53a34403e74d454af9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06di-7309300000-96a9dc1c4865841d1bb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-ab066f9f82dc7790407fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-ab066f9f82dc7790407fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900010-4264341da337da6183eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1005500090-b2da4b9528f316ad54b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2009500010-5a826f19e2bbb2acca25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-1009100000-9fe04822763509280fc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-91ed671aa9172f99c7b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0000800090-34e142f2173478cb1c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000800090-b137b3efe347cd30b9ddView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094640
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066596
KNApSAcK IDNot Available
Chemspider ID74858799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802900
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(a-25:0/a-25:0/0:0) + Lauroyl-CoA → TG(a-25:0/a-25:0/12:0)[rac] + Coenzyme Adetails
DG(a-25:0/a-25:0/0:0) + Tridecanoyl-CoA → TG(a-25:0/a-25:0/13:0)[rac] + Coenzyme Adetails
DG(a-25:0/a-25:0/0:0) + Palmityl-CoA → TG(a-25:0/a-25:0/16:0)[rac] + Coenzyme Adetails
DG(a-25:0/a-25:0/0:0) + Heptadecanoyl CoA → TG(a-25:0/a-25:0/17:0)[rac] + Coenzyme Adetails
DG(a-25:0/a-25:0/0:0) + Stearoyl-CoA → TG(a-25:0/a-25:0/18:0)[rac] + Coenzyme Adetails