Showing metabocard for TG(16:0/O-18:0/24:0) (BMDB0099168)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:10:58 UTC
Update Date2020-04-22 19:15:23 UTC
BMDB IDBMDB0099168
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/O-18:0/24:0)
DescriptionTG(16:0/O-18:0/24:0) 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(16:0/O-18:0/24:0) is made up of one hexadecanoyl(R1), one octadecyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-octadecanyl-3-tetracosanoyl-glycerolHMDB
1-Palmitoyl-2-stearyl-3-lignoceroyl-glycerolHMDB
TAG(16:0/18:0/24:0)HMDB
TAG(58:0)HMDB
TG(16:0/18:0/24:0)HMDB
TG(58:0)HMDB
Tracylglycerol(16:0/18:0/24:0)HMDB
Tracylglycerol(58:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:0/o-18:0/24:0)Lipid Annotator
(2S)-3-(Hexadecanoyloxy)-2-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC61H120O5
Average Molecular Weight933.626
Monoisotopic Molecular Weight932.913576964
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-(octadecyloxy)propyl tetracosanoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-58-59(57-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1
InChI KeyDHOLSVAKFBASDS-MNPYLUJASA-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
logP10.77ALOGPS
logP23.75ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity287.55 m³·mol⁻¹ChemAxon
Polarizability131.29 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gc9-0079046008-363aca18694b20ed0eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0198012240-4af29a9a245f0f064bedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2a-0478003790-b569fa50cb7c8d467819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-067s-0098002002-24ae3e1de37a8a142ec4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0671-0089000000-9c193de096ef1aa32472View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2097000000-8725e1ace393c959cf90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05o0-0097013007-6b0e23ae2b609242496cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mk-0095121000-8dbb2a020e29bd0c921fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2189000000-c6ab92b8fe0da4432b06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2112024029-f00e5c2216b56d80137eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gi-9110000131-df0604a4543008d33174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbl-4559400100-2846137963edf3d2c5e7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044645
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 Compound131755695
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available