Showing metabocard for TG(15:0/18:0/O-18:0) (BMDB0097900)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:45:35 UTC
Update Date2020-04-22 19:07:22 UTC
BMDB IDBMDB0097900
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/18:0/O-18:0)
DescriptionTG(15:0/18:0/O-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(15:0/18:0/O-18:0) is made up of one pentadecanoyl(R1), one octadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-octadecanoyl-3-octadecanyl-glycerolHMDB
1-Pentadecanoyl-2-stearoyl-3-stearyl-glycerolHMDB
TAG(15:0/18:0/18:0)HMDB
TAG(51:0)HMDB
TG(15:0/18:0/18:0)HMDB
TG(51:0)HMDB
Tracylglycerol(15:0/18:0/18:0)HMDB
Tracylglycerol(51:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/18:0/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl octadecanoic acidGenerator
Chemical FormulaC54H106O5
Average Molecular Weight835.437
Monoisotopic Molecular Weight834.804026513
IUPAC Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl octadecanoate
Traditional Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H106O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(51-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
InChI KeyNAHIRPWUZZYZLS-OIVUAWODSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP10.81ALOGPS
logP20.64ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity255.34 m³·mol⁻¹ChemAxon
Polarizability115.78 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, Negativesplash10-008c-0090020020-0e8d10f5a74e54bc7400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0091010000-88646434bbf09ce5d26fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l6-1090000000-a742f9ab482875398008View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-0070050090-ae18fd71f3b4a281102bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-0093040010-abc5e76d291bbca93862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-0090010000-4f8c85040e25c5b04681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ftr-0091081160-d18fa1404f84c9ef59a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v00-0092031310-058265c7f449839e68a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0292015600-5b6c422570293feaad0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2220040190-a53aad1a213fc9cf8c20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0609-9460032220-4870f7ece4c54f7a3697View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-6598001000-c5885c72ed91fa6da4ebView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043075
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131754204
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available