Showing metabocard for TG(20:0/i-24:0/a-15:0)[rac] (BMDB0069331)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:24:24 UTC
Update Date2020-04-22 16:30:10 UTC
BMDB IDBMDB0069331
Secondary Accession Numbers
  • BMDB69331
Metabolite Identification
Common NameTG(20:0/i-24:0/a-15:0)[rac]
DescriptionTG(20:0/i-24:0/a-15:0) 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(20:0/i-24:0/a-15:0) is made up of one eicosanoyl(R1), one 22-methyltricosanoyl(R2), and one 12-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-arachidoyl-2-isotetracosanoyl-3-anteisopentadecanoyl-glycerolSMPDB, HMDB
TG(20:0/i-24:0/a-15:0)SMPDB, HMDB
TG(59:0)SMPDB, HMDB
Tag(20:0/i-24:0/a-15:0)SMPDB, HMDB
Tag(59:0)SMPDB, HMDB
Triacylglycerol(20:0/i-24:0/a-15:0)SMPDB, HMDB
Triacylglycerol(59:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-eicosanoyl-2-isotetracosanoyl-3-anteisopentadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(20:0/i-24:0/a-15:0)Lipid Annotator, HMDB
TG(20:0/i-24:0/a-15:0)[rac]Lipid Annotator
1-arachidonyl-2-isotetracosanoyl-3-anteisopentadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(59:0)Lipid Annotator, HMDB
Chemical FormulaC62H120O6
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
IUPAC Name(2S)-1-(icosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-(icosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C62H120O6/c1-6-8-9-10-11-12-13-14-15-18-22-25-28-31-37-42-47-52-60(63)66-55-59(56-67-61(64)53-48-43-38-34-33-36-41-46-51-58(5)7-2)68-62(65)54-49-44-39-32-29-26-23-20-17-16-19-21-24-27-30-35-40-45-50-57(3)4/h57-59H,6-56H2,1-5H3/t58?,59-/m0/s1
InChI KeyLYKAMDIPPSYJJY-AUPLRJEGSA-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
logP10.57ALOGPS
logP23.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity291.8 m³·mol⁻¹ChemAxon
Polarizability132.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02th-0000099907-21e5f7018d6371e9a964View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0095011001-e0e84ac18d8afb652f29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0095000000-b7f11ddf50b8e18df5cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-3098000000-1a66daf6e5e797ac9335View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-7224011119-a3e88a451d72d6bb03a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9214010011-f760910ba836322161cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-8439300100-3b196a43b7e9ab1b8e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr2-0090099009-a2ddf01e930df4501fc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0034013109-23b9443ff9a607227278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0039000000-75915d4a62afffa093f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r7-1049000000-ea575713ea551d07abdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0295-0031099907-91a0513872ae4fb05745View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065953
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037980
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773517
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available