Showing metabocard for TG(24:0/14:1(9Z)/24:0) (BMDB0101356)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:32:53 UTC
Update Date2020-04-22 19:29:12 UTC
BMDB IDBMDB0101356
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/14:1(9Z)/24:0)
DescriptionTG(24:0/14:1(9Z)/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(24:0/14:1(9Z)/24:0) is made up of one tetracosanoyl(R1), one 9Z-tetradecenoyl(R2), and one tetracosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TG(62:1)HMDB
TAG(24:0/14:1/24:0)HMDB
TriglycerideHMDB
Tracylglycerol(62:1)HMDB
1-Lignoceroyl-2-myristoleoyl-3-lignoceroyl-glycerolHMDB
Tracylglycerol(24:0/14:1/24:0)HMDB
TG(24:0/14:1/24:0)HMDB
1-Tetracosanoyl-2-(9Z-tetradecenoyl)-3-tetracosanoyl-glycerolHMDB
TAG(62:1)HMDB
TG(24:0/14:1(9Z)/24:0)Lipid Annotator
Chemical FormulaC65H124O6
Average Molecular Weight1001.6765
Monoisotopic Molecular Weight1000.9397917
IUPAC Name3-(tetracosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate
Traditional Name3-(tetracosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-42-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-44-41-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,62H,4-14,16-17,19-61H2,1-3H3/b18-15-
InChI KeyLUKRTEJCYWPFBI-SDXDJHTJSA-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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP10.69ALOGPS
logP24.79ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity306.82 m³·mol⁻¹ChemAxon
Polarizability138.13 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, Positivesplash10-014i-9000000000-23f45f7b712348aa9539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-23f45f7b712348aa9539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fcr-7000009900-c98ac9519aa446838241View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-258994c3761a5ffe1fabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-258994c3761a5ffe1fabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fcr-7011009900-49639f6a055adc23e846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-1686827791a030d060e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-1686827791a030d060e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-1686827791a030d060e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0024006209-a24ef5d547e96e15c28aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvi-0096402000-b6926d292a134a3dca02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2069101000-05d8749b1fbf5d4db344View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bd7df8e1344496da5d00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bd7df8e1344496da5d00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab0-9009009900-10ac7fb22c4fdd44eb51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9121001102-e693a24d8b6167f63046View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9332112113-77ef9a2ace9f47e1cb81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6398602200-cccef571c152d9bf60c3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047173
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 Compound131758016
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available