Showing metabocard for TG(24:1(15Z)/20:1(11Z)/O-18:0) (BMDB0105892)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:29:38 UTC
Update Date2020-04-22 19:58:00 UTC
BMDB IDBMDB0105892
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/20:1(11Z)/O-18:0)
DescriptionTG(24:1(15Z)/20:1(11Z)/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(24:1(15Z)/20:1(11Z)/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one 11Z-eicosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-(11-eicosenoyl)-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-eicosenoyl-3-stearyl-glycerolHMDB
TAG(24:1/20:1/18:0)HMDB
TAG(62:2)HMDB
TG(24:1/20:1/18:0)HMDB
TG(62:2)HMDB
Tracylglycerol(24:1/20:1/18:0)HMDB
Tracylglycerol(62:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/20:1(11Z)/o-18:0)Lipid Annotator
(2R)-2-[(11Z)-Icos-11-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC65H124O5
Average Molecular Weight985.702
Monoisotopic Molecular Weight984.944877093
IUPAC Name(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C65H124O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,63H,4-24,27,30-62H2,1-3H3/b28-25-,29-26-/t63-/m1/s1
InChI KeyXZJLFACHTPPDHY-WTIKSZMJSA-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
logP10.88ALOGPS
logP24.81ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity308.18 m³·mol⁻¹ChemAxon
Polarizability135.73 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, Positivesplash10-00my-0069008007-212bb91a8ebe77f56c86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f97-0089003132-a91f30b675d0acce2303View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umj-0097100583-d70fdd56ca32ad4e7595View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-015a-0019002002-e279ce0861d998d2bba4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0029001000-337ac76ac8957fdf4736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2049000000-93d0aff362056c66d1bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4042006139-45ef353679e1bb589d3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9131001151-076a32e6f115ff4a7aa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-8896400240-7ba4b8cd7540b00a57a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0007004009-70098c5d025975fae652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0019103000-26eef3d01e045b17dd04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1019000000-032a90581fc0696d873cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052108
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 Compound131762800
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available