Showing metabocard for TG(i-24:0/a-15:0/8:0)[rac] (BMDB0074375)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:34:15 UTC
Update Date2020-04-22 17:02:08 UTC
BMDB IDBMDB0074375
Secondary Accession Numbers
  • BMDB74375
Metabolite Identification
Common NameTG(i-24:0/a-15:0/8:0)[rac]
DescriptionTG(i-24:0/a-15:0/8:0) 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/a-15:0/8:0) is made up of one 22-methyltricosanoyl(R1), one 12-methyltetradecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-anteisopentadecanoyl-3-capryloyl-glycerolSMPDB, HMDB
TG(i-24:0/a-15:0/8:0)SMPDB, HMDB
TG(47:0)SMPDB, HMDB
Tag(i-24:0/a-15:0/8:0)SMPDB, HMDB
Tag(47:0)SMPDB, HMDB
Triacylglycerol(i-24:0/a-15:0/8:0)SMPDB, HMDB
Triacylglycerol(47:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-24:0/a-15:0/8:0)Lipid Annotator, HMDB
1-isotetracosanoyl-2-anteisopentadecanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
TG(i-24:0/a-15:0/8:0)[rac]Lipid Annotator
Tracylglycerol(47:0)Lipid Annotator, HMDB
Chemical FormulaC50H96O6
Average Molecular Weight793.312
Monoisotopic Molecular Weight792.720690811
IUPAC Name(2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 22-methyltricosanoate
Traditional Name(2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C50H96O6/c1-6-8-9-28-35-40-48(51)54-43-47(56-50(53)42-37-32-27-23-22-25-30-34-39-46(5)7-2)44-55-49(52)41-36-31-26-21-19-17-15-13-11-10-12-14-16-18-20-24-29-33-38-45(3)4/h45-47H,6-44H2,1-5H3/t46?,47-/m1/s1
InChI KeyQCUSPJJTKJLEIE-PRCKHXDNSA-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
logP10.41ALOGPS
logP18.16ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity236.58 m³·mol⁻¹ChemAxon
Polarizability106.63 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, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ui5-0000999610-630612a448d6272e85a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-5231111900-e0c17965726bf38f3646View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9220001100-af887ff0f8a431e042c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9342200000-7033d70b1b2f5d63afc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0533224900-e8148b0c3cba76460558View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-0692201000-b1ac836a9153c39df8b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-1953101000-75793b748b2274ce8dd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14mk-0009099900-720742bfed5a31f83b92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbd-0111999610-003a7d894afa956bc7b0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0070998
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB042999
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777828
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available