Showing metabocard for TG(17:0/i-24:0/16:0) (BMDB0089050)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 13:24:18 UTC
Update Date2020-04-22 18:35:07 UTC
BMDB IDBMDB0089050
Secondary Accession Numbers
  • BMDB89050
Metabolite Identification
Common NameTG(17:0/i-24:0/16:0)
DescriptionTG(17:0/i-24:0/16:0) 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(17:0/i-24:0/16:0) is made up of one heptadecanoyl(R1), one 22-methyltricosanoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-margaroyl-2-isotetracosanoyl-3-hexadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(17:0/i-24:0/16:0)Lipid Annotator, HMDB
TG(17:0/i-24:0/16:0)Lipid Annotator
TriglycerideLipid Annotator, HMDB
1-heptadecanoyl-2-isotetracosanoyl-3-palmitoyl-glycerolLipid Annotator, HMDB
TG(57:0)Lipid Annotator, HMDB
TAG(57:0)Lipid Annotator, HMDB
Tracylglycerol(57:0)Lipid Annotator, HMDB
Tracylglycerol(17:0/i-24:0/16:0)Lipid Annotator, HMDB
(2R)-1-(Heptadecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC60H116O6
Average Molecular Weight933.582
Monoisotopic Molecular Weight932.877191455
IUPAC Name(2R)-1-(heptadecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl 22-methyltricosanoate
Traditional Name(2R)-1-(heptadecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-28-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-31-26-18-16-14-12-10-8-6-2)66-60(63)53-49-45-41-37-33-29-25-23-21-20-22-24-27-30-34-38-42-46-50-56(3)4/h56-57H,5-55H2,1-4H3/t57-/m1/s1
InChI KeyAAAVAOYFDZROJH-ODEQYEIHSA-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
logP10.59ALOGPS
logP22.77ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity282.65 m³·mol⁻¹ChemAxon
Polarizability128.31 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, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-17a624689fa0f3e94e77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n9-0000049003-03ba213d938a0243b1e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-01625f75b4b4ba783a5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5114012029-2d2b4c64a8f233dadb26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-9205001031-44b3d57ad20d9107c2acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-8649410000-eb1f2437e9ab0d5aa33cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-9922656021d8d8250343View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00k0-0090099009-6d91bb6167f59c3075a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0061024009-5977fd9a3dcb841fcc8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ke-0089002001-334e64b98929a320f1aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aos-2095000000-0de4121604235672f457View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-d7f05de9d3dda2286747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ju0-0010049003-c9ada9d0f398e57b8ccfView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0107668
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB079489
KNApSAcK IDNot Available
Chemspider ID74871564
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131815779
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available