Showing metabocard for TG(24:1(15Z)/22:1(13Z)/O-18:0) (BMDB0105924)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:32:02 UTC
Update Date2020-04-22 19:58:13 UTC
BMDB IDBMDB0105924
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:1(15Z)/22:1(13Z)/O-18:0)
DescriptionTG(24:1(15Z)/22:1(13Z)/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)/22:1(13Z)/O-18:0) is made up of one 15Z-tetracosenoyl(R1), one 13Z-docosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(15Z-Tetracosanoyl)-2-(13Z-docosenoyl)-3-octadecanyl-glycerolHMDB
1-Nervonoyl-2-erucoyl-3-stearyl-glycerolHMDB
TAG(24:1/22:1/18:0)HMDB
TAG(64:2)HMDB
TG(24:1/22:1/18:0)HMDB
TG(64:2)HMDB
Tracylglycerol(24:1/22:1/18:0)HMDB
Tracylglycerol(64:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:1(15Z)/22:1(13Z)/o-18:0)Lipid Annotator
(2R)-2-[(13Z)-Docos-13-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC67H128O5
Average Molecular Weight1013.756
Monoisotopic Molecular Weight1012.976177222
IUPAC Name(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C67H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,65H,4-24,27,30-64H2,1-3H3/b28-25-,29-26-/t65-/m1/s1
InChI KeyBVLQAZFLDQUDOF-IVANLCEYSA-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
logP10.83ALOGPS
logP25.69ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity317.38 m³·mol⁻¹ChemAxon
Polarizability140.09 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, Positivesplash10-01vk-2019005001-4517d9f48f06952a2195View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0umj-0029002012-65b47f74ccd279dfcc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0059100284-5db38843363434a432eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02ta-2009002000-0699bfb2751d3b1d63e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0019001000-f36806f814af6f674f07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2029000000-79debf6bf5f7631a5fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9004004121-6023ece54ee2324ea276View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9104001031-5a425ff60a07a7ceb56cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3409200120-40f7c03c02f12429ee4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-8009004000-e141614e0efebc41801dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07vj-1009103000-cc02f6aedc53675afde6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1009000000-0fc7c027375157e8a751View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052140
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 Compound131762832
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available