Showing metabocard for TG(24:0/O-18:0/22:2(13Z,16Z)) (BMDB0101898)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:52:01 UTC
Update Date2020-04-22 19:32:39 UTC
BMDB IDBMDB0101898
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/O-18:0/22:2(13Z,16Z))
DescriptionTG(24:0/O-18:0/22:2(13Z,16Z)) 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-18:0/22:2(13Z,16Z)) is made up of one tetracosanoyl(R1), one octadecyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-stearyl-3-docosadienoyl-glycerolHMDB
1-Tetracosanoyl-2-octadecanyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
TAG(24:0/18:0/22:2)HMDB
TAG(64:2)HMDB
TG(24:0/18:0/22:2)HMDB
TG(64:2)HMDB
Tracylglycerol(24:0/18:0/22:2)HMDB
Tracylglycerol(64:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/o-18:0/22:2(13Z,16Z))Lipid Annotator
(2S)-3-[(13Z,16Z)-Docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC67H128O5
Average Molecular Weight1013.756
Monoisotopic Molecular Weight1012.976177222
IUPAC Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoate
Traditional Name(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C67H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,65H,4-16,18-19,21-25,27-28,30-64H2,1-3H3/b20-17-,29-26-/t65-/m1/s1
InChI KeyBUVDUBGCGNZFKW-WSXZBVCTSA-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
logP10.87ALOGPS
logP25.69ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity317.38 m³·mol⁻¹ChemAxon
Polarizability141.24 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, Positivesplash10-0j4j-3009005101-b5a897c54e99c31f7e97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0019002012-d840d67e46a053f25d80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-0049000464-e84c674acec764725e9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1009000000-26e5bf8fafdeac02e2a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0009000000-5898284570f4be2a29beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1019000000-4e8e586398520186463cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02ti-3009003100-8d94a0aa3fcbb80a70feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0059203000-7da8d3b3a21de2c31986View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1009000000-74374f57fae5812db5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9014004210-203ec87d1e8f9b8af05cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9234001130-1c489c7b42acef11eb43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-3139100300-17cf456dacea842cc8d8View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047715
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 Compound131758557
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available