Showing metabocard for TG(24:1(15Z)/24:1(15Z)/O-18:0) (BMDB0105940)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:33:25 UTC
Update Date2020-04-22 19:58:19 UTC
BMDB IDBMDB0105940
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/24:1(15Z)/O-18:0)
DescriptionTG(24:1(15Z)/24:1(15Z)/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)/24:1(15Z)/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(24:1/24:1/18:0)HMDB
TAG(66:2)HMDB
TG(24:1/24:1/18:0)HMDB
TG(66:2)HMDB
Tracylglycerol(24:1/24:1/18:0)HMDB
Tracylglycerol(66:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC69H132O5
Average Molecular Weight1041.81
Monoisotopic Molecular Weight1041.00747735
IUPAC Name(2R)-1-(octadecyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-(octadecyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C69H132O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-68(70)73-66-67(65-72-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)74-69(71)63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,67H,4-24,27,30-66H2,1-3H3/b28-25-,29-26-/t67-/m1/s1
InChI KeyDODDAJLFNOQDPF-METBABIRSA-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
logP10.79ALOGPS
logP26.58ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count66ChemAxon
Refractivity326.59 m³·mol⁻¹ChemAxon
Polarizability144.37 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, Negativesplash10-014m-3019003000-88ce2f46fa6c8d39d236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019002000-4dc78fb9a27e9ca2ce28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1029000000-1e7ef66fc3b40e53f8c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9004004000-d3b32310bd3c6e2cdc6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05vo-1009204000-87041a9905ccda0ab6faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1009000100-50a88314ba9da89e0e1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002g-6017009002-233a8540eff1084333c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufs-0049004124-17fadc66b4581688c963View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-0037101197-8c6e61f1f198ea629937View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-9002003102-ff9c440d9f0624e9c974View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9103001004-2d35dd6adf29cde10f28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3409301110-f179afa06a1227e6c4beView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052156
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 Compound131762847
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available