Showing metabocard for TG(19:0/i-24:0/20:0) (BMDB0067557)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:21:49 UTC
Update Date2020-04-22 16:18:56 UTC
BMDB IDBMDB0067557
Secondary Accession Numbers
  • BMDB67557
Metabolite Identification
Common NameTG(19:0/i-24:0/20:0)
DescriptionTG(19:0/i-24:0/20:0) 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(19:0/i-24:0/20:0) is made up of one nonadecanoyl(R1), one 22-methyltricosanoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Nonadecyloyl-2-isotetracosanoyl-3-arachidoyl-glycerolHMDB
TG(63:0)HMDB
Tag(19:0/i-24:0/20:0)HMDB
Tag(63:0)HMDB
Triacylglycerol(19:0/i-24:0/20:0)HMDB
Triacylglycerol(63:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Nonadecanoyl-2-isotetracosanoyl-3-eicosanoyl-glycerolHMDB
Tracylglycerol(63:0)HMDB
Tracylglycerol(19:0/i-24:0/20:0)HMDB
1-Nonadecanoyl-2-isotetracosanoyl-3-arachidonyl-glycerolHMDB
TG(19:0/i-24:0/20:0)SMPDB
Chemical FormulaC66H128O6
Average Molecular Weight1017.744
Monoisotopic Molecular Weight1016.971091842
IUPAC Name(2S)-1-(icosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-(icosanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C66H128O6/c1-5-7-9-11-13-15-17-19-21-25-30-34-38-42-46-50-54-58-65(68)71-61-63(60-70-64(67)57-53-49-45-41-37-33-29-22-20-18-16-14-12-10-8-6-2)72-66(69)59-55-51-47-43-39-35-31-27-24-23-26-28-32-36-40-44-48-52-56-62(3)4/h62-63H,5-61H2,1-4H3/t63-/m0/s1
InChI KeyAEPMMVQLQGVDQR-VGRRCQLWSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.54ALOGPS
logP25.44ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity310.25 m³·mol⁻¹ChemAxon
Polarizability141.11 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, Positivesplash10-00kb-3098004403-c56a8d7cade3faef011cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7k-0098001212-02bd17e9f87474f277c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pwa-0096000254-187a4c07e05f10dc9863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02be-1096001000-1cd9b2df2d87edf1ee3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0095000000-1bd7746100d960379eb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0295-3098000000-db03b367685056c052e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4i-9009009900-0f36296ad005ee904726View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066s-3010004900-5ea4a9a157d3c2310b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9112001110-5fb1f60d85c8d0bdd5fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-9136000211-2917457c3b1524d8f84bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-5519200010-51c9b68812b5515e0217View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9035003300-e23bed2f115bf636c327View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1029000100-1421a435542c28834eb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2049001000-0decac1dda1e28f796deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064176
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036210
KNApSAcK IDNot Available
Chemspider ID59665742
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771808
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available