Showing metabocard for TG(24:0/O-18:0/20:2n6) (BMDB0101895)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:51:47 UTC
Update Date2020-04-22 19:32:38 UTC
BMDB IDBMDB0101895
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/O-18:0/20:2n6)
DescriptionTG(24:0/O-18:0/20:2n6) 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/O-18:0/20:2n6) is made up of one tetracosanoyl(R1), one octadecyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-stearyl-3-eicosadienoyl-glycerolHMDB
1-Tetracosanoyl-2-octadecanyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(24:0/18:0/20:2)HMDB
TAG(24:0/18:0/20:2n6)HMDB
TAG(24:0/18:0/20:2W6)HMDB
TAG(62:2)HMDB
TG(24:0/18:0/20:2)HMDB
TG(24:0/18:0/20:2n6)HMDB
TG(24:0/18:0/20:2W6)HMDB
TG(62:2)HMDB
Tracylglycerol(24:0/18:0/20:2)HMDB
Tracylglycerol(24:0/18:0/20:2n6)HMDB
Tracylglycerol(24:0/18:0/20:2W6)HMDB
Tracylglycerol(62:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/o-18:0/20:2n6)Lipid Annotator
(2S)-3-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC65H124O5
Average Molecular Weight985.702
Monoisotopic Molecular Weight984.944877093
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H124O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,63H,4-16,18-19,21-25,27-28,30-62H2,1-3H3/b20-17-,29-26-/t63-/m1/s1
InChI KeyWKVNKHDJODVMEL-URTCAEPCSA-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
logP10.92ALOGPS
logP24.81ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity308.18 m³·mol⁻¹ChemAxon
Polarizability136.87 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, Negativesplash10-067s-0039001101-7041fe42ee475133579aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap1-0029000000-dff97aaa3ec6c87bf18dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2039000000-7253fe84cc9fa3d86ddfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-067i-0009003103-b1182af2ac05ff6d9e65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0069204000-d585108681fc7c7a53b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2019000000-bb7c41ae95e78003bfddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbl-0059007207-c2a0e25b509f0eaea039View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-0059002132-cb6359f14fa5b26d80deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0089000783-0fd7174f00015062502aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-3034005229-5e645a674a0871f6e1a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-9353001322-adbca9407ffd1e70818aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-4569200600-d3376ebfa064ef3aa858View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047712
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 Compound131758554
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available