Showing metabocard for TG(i-19:0/16:0/i-24:0) (BMDB0091747)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 16:21:16 UTC
Update Date2020-04-22 18:52:10 UTC
BMDB IDBMDB0091747
Secondary Accession Numbers
  • BMDB91747
Metabolite Identification
Common NameTG(i-19:0/16:0/i-24:0)
DescriptionTG(i-19:0/16:0/i-24:0) 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-19:0/16:0/i-24:0) is made up of one 17-methyloctadecanoyl(R1), one hexadecanoyl(R2), and one 22-methyltricosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-(Hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltricosanoic acidHMDB
1-Isononadecanoyl-2-hexadecanoyl-3-isotetracosanoyl-glycerolHMDB
TAG(59:0)HMDB
TriacylglycerolHMDB
Tracylglycerol(i-19:0/16:0/i-24:0)HMDB
TriglycerideHMDB
1-Isononadecanoyl-2-palmitoyl-3-isotetracosanoyl-glycerolHMDB
Tracylglycerol(59:0)HMDB
TG(59:0)HMDB
TAG(i-19:0/16:0/i-24:0)HMDB
TG(i-19:0/16:0/i-24:0)Lipid Annotator
Chemical FormulaC62H120O6
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltricosanoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H120O6/c1-6-7-8-9-10-11-12-20-29-34-39-44-49-54-62(65)68-59(56-67-61(64)53-48-43-38-33-28-24-19-22-26-31-36-41-46-51-58(4)5)55-66-60(63)52-47-42-37-32-27-23-18-16-14-13-15-17-21-25-30-35-40-45-50-57(2)3/h57-59H,6-56H2,1-5H3/t59-/m1/s1
InChI KeyDLGFQRLDDKOQAZ-OBEXFZABSA-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
logP10.45ALOGPS
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
Polarizability132.4 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, Positivesplash10-004i-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, Positivesplash10-08fu-0000099907-ebb857e3dcc62a938681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5341011209-a453998df9a8562577edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9440000101-cb85e04c382719b9d56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-8898200100-38761b960d890ee39a13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0054021209-817c81afa7c8c001324eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o0-0094100000-9d91218ea3e3b623460bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mk-2096000000-2bf04085fba1b8b1bb93View 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, Positivesplash10-0emk-0009090909-20839a6a66c7f3d6453aView 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, Positivesplash10-08fu-0031099907-31e65db92a2e4a459a0eView 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110367
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB082186
KNApSAcK IDNot Available
Chemspider ID74874245
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818331
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available