Showing metabocard for TG(i-24:0/20:0/i-18:0) (BMDB0073089)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-05 03:56:36 UTC
Update Date2020-04-22 16:54:00 UTC
BMDB IDBMDB0073089
Secondary Accession Numbers
  • BMDB73089
Metabolite Identification
Common NameTG(i-24:0/20:0/i-18:0)
DescriptionTG(i-24:0/20:0/i-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(i-24:0/20:0/i-18:0) is made up of one 22-methyltricosanoyl(R1), one eicosanoyl(R2), and one 16-methylheptadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-arachidoyl-3-isooctadecanoyl-glycerolSMPDB, HMDB
TG(i-24:0/20:0/i-18:0)SMPDB
TG(62:0)SMPDB, HMDB
Tag(i-24:0/20:0/i-18:0)SMPDB, HMDB
Tag(62:0)SMPDB, HMDB
Triacylglycerol(i-24:0/20:0/i-18:0)SMPDB, HMDB
Triacylglycerol(62:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isotetracosanoyl-2-eicosanoyl-3-isooctadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-24:0/20:0/i-18:0)Lipid Annotator, HMDB
1-isotetracosanoyl-2-arachidonyl-3-isooctadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(62:0)Lipid Annotator, HMDB
Chemical FormulaC65H126O6
Average Molecular Weight1003.717
Monoisotopic Molecular Weight1002.955441777
IUPAC Name(2S)-2-(icosanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate
Traditional Name(2S)-2-(icosanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-17-22-25-32-37-42-47-52-57-65(68)71-62(59-70-64(67)56-51-46-41-36-31-27-26-29-34-39-44-49-54-61(4)5)58-69-63(66)55-50-45-40-35-30-24-21-19-16-15-18-20-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m0/s1
InChI KeyKLMOPSUYWXMNJA-PNVGIOEQSA-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
Polarizability138.67 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, Negativesplash10-0159-2079001100-b5271aa8943ccabe3e7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0089000000-0365a8550450e214bed6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-3098000000-0c169b716bf01ced6cf3View 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, Positivesplash10-052g-4040009000-779166195df878422673View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9131001100-c6b8e6ea0a9321d4bf8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059b-9262002101-61981987c9396e2b5253View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k95-7879100300-d40e2dbddf38b4b3a1a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9037004200-ad92576aff86feb22f3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1029101000-03525645ba1884292861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-1039000000-ace8758cdf57d0f0d4b8View 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
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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0069712
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB041713
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131776820
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available