Showing metabocard for TG(i-24:0/i-18:0/20:0) (BMDB0073779)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 23:06:41 UTC
Update Date2020-04-22 16:58:21 UTC
BMDB IDBMDB0073779
Secondary Accession Numbers
  • BMDB73779
Metabolite Identification
Common NameTG(i-24:0/i-18:0/20:0)
DescriptionTG(i-24:0/i-18:0/20:0) 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(i-24:0/i-18:0/20:0) is made up of one 22-methyltricosanoyl(R1), one 16-methylheptadecanoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-isooctadecanoyl-3-arachidoyl-glycerolSMPDB, HMDB
TG(i-24:0/i-18:0/20:0)SMPDB
TG(62:0)SMPDB, HMDB
Tag(i-24:0/i-18:0/20:0)SMPDB, HMDB
Tag(62:0)SMPDB, HMDB
Triacylglycerol(i-24:0/i-18:0/20:0)SMPDB, HMDB
Triacylglycerol(62:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isotetracosanoyl-2-isooctadecanoyl-3-eicosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-24:0/i-18:0/20:0)Lipid Annotator, HMDB
1-isotetracosanoyl-2-isooctadecanoyl-3-arachidonyl-glycerolLipid Annotator, HMDB
Tracylglycerol(62:0)Lipid Annotator, HMDB
Chemical FormulaC65H126O6
Average Molecular Weight1003.717
Monoisotopic Molecular Weight1002.955441777
IUPAC Name(2R)-3-(icosanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate
Traditional Name(2R)-3-(icosanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-17-21-24-30-35-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-27-26-29-34-39-44-49-54-61(4)5)59-70-64(67)56-51-46-41-36-31-25-22-19-16-15-18-20-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m1/s1
InChI KeyBLGQQJXFPVTLSP-YEASRJMDSA-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
logP10.44ALOGPS
logP24.83ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity305.6 m³·mol⁻¹ChemAxon
Polarizability138.73 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, Positivesplash10-00di-9000000000-69bd24ab47303770fe94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-69bd24ab47303770fe94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbx-3000009400-3d5a6dd81483ad5ccc53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-9130001110-67171636d9ca4b0d8316View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-9360002121-e4487a7b8e0c2fdd9df8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-7978200110-3ef5cf613311e8861ad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-c3905003dbbe1f31ea39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c3905003dbbe1f31ea39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0amk-9009009900-9056a7ef6c8eed9a88f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9018003300-87947641db817cdd663dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-1029001000-2e95bad57622e61aa918View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-1039000000-7fe2b47fa3ae9321bf23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-2c00a32445aeeabcfadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-86f13eebfcd113d0e408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-86f13eebfcd113d0e408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbl-3010009400-8e3ccfae309cff09ff86View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070402
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042403
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available