Showing metabocard for TG(a-25:0/17:0/18:0)[rac] (BMDB0072712)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 23:54:40 UTC
Update Date2020-05-21 16:29:20 UTC
BMDB IDBMDB0072712
Secondary Accession Numbers
  • BMDB72712
Metabolite Identification
Common NameTG(a-25:0/17:0/18:0)[rac]
DescriptionTG(a-25:0/17:0/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(a-25:0/17:0/18:0) is made up of one 22-methyltetracosanoyl(R1), one heptadecanoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisopentacosanoyl-2-margaroyl-3-stearoyl-glycerolSMPDB, HMDB
TG(a-25:0/17:0/18:0)SMPDB, HMDB
TG(60:0)SMPDB, HMDB
Tag(a-25:0/17:0/18:0)SMPDB, HMDB
Tag(60:0)SMPDB, HMDB
Triacylglycerol(a-25:0/17:0/18:0)SMPDB, HMDB
Triacylglycerol(60:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-anteisopentacosanoyl-2-margaroyl-3-octadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(a-25:0/17:0/18:0)Lipid Annotator, HMDB
1-anteisopentacosanoyl-2-heptadecanoyl-3-stearoyl-glycerolLipid Annotator, HMDB
TG(a-25:0/17:0/18:0)[rac]Lipid Annotator
Tracylglycerol(60:0)Lipid Annotator, HMDB
Chemical FormulaC63H122O6
Average Molecular Weight975.663
Monoisotopic Molecular Weight974.924141648
IUPAC Name(2R)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate
Traditional Name(2R)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H122O6/c1-5-8-10-12-14-16-18-20-26-31-34-38-42-46-50-54-61(64)67-57-60(69-63(66)56-52-48-44-40-36-30-21-19-17-15-13-11-9-6-2)58-68-62(65)55-51-47-43-39-35-32-28-25-23-22-24-27-29-33-37-41-45-49-53-59(4)7-3/h59-60H,5-58H2,1-4H3/t59?,60-/m1/s1
InChI KeyCEQSEMORODLSQG-UNMIHGIISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
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
logP24.1ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity296.45 m³·mol⁻¹ChemAxon
Polarizability134.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000099907-25890f9e5abd5212a551View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-0009009909-6639bf86650a099debcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0044012309-8aee7a321fe938d82f51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007k-0094100000-5d5a74f5391f07d1657eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2094100000-4b2c341d0ab48b2ec65dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5251011129-493b836ff9a0a5144776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9330000031-20c303936c1662332f99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-8597200210-4ee5b9edddd84008501eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0031099907-cc0b1a137cb6641f56e9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069335
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041338
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131776503
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-25:0/17:0/0:0) + Stearoyl-CoA → TG(a-25:0/17:0/18:0)[rac] + Coenzyme Adetails