Showing metabocard for TG(i-15:0/17:0/a-21:0)[rac] (BMDB0083698)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 07:29:26 UTC
Update Date2020-04-22 18:01:20 UTC
BMDB IDBMDB0083698
Secondary Accession Numbers
  • BMDB83698
Metabolite Identification
Common NameTG(i-15:0/17:0/a-21:0)[rac]
DescriptionTG(i-15:0/17:0/a-21:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(i-15:0/17:0/a-21:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isopentadecanoyl-2-margaroyl-3-anteisoheneicosanoyl-glycerolLipid Annotator, HMDB
1-isopentadecanoyl-2-heptadecanoyl-3-anteisoheneicosanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(i-15:0/17:0/a-21:0)Lipid Annotator, HMDB
TAG(i-15:0/17:0/a-21:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(i-15:0/17:0/a-21:0)Lipid Annotator, HMDB
TAG(53:0)Lipid Annotator, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
TG(53:0)Lipid Annotator, HMDB
TG(i-15:0/17:0/a-21:0)[rac]Lipid Annotator
Chemical FormulaC56H108O6
Average Molecular Weight877.474
Monoisotopic Molecular Weight876.814591198
IUPAC Name(2R)-2-(heptadecanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate
Traditional Name(2R)-2-(heptadecanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H108O6/c1-6-8-9-10-11-12-13-14-18-22-27-33-38-43-48-56(59)62-53(50-61-55(58)47-42-37-32-28-23-24-29-34-39-44-51(3)4)49-60-54(57)46-41-36-31-26-21-19-16-15-17-20-25-30-35-40-45-52(5)7-2/h51-53H,6-50H2,1-5H3/t52?,53-/m1/s1
InChI KeyHNWLLBBOXYRXBP-JYYSSWGDSA-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
logP10.52ALOGPS
logP20.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity264.19 m³·mol⁻¹ChemAxon
Polarizability119.2 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, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0djk-0090099090-b82110c946bc80784633View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0054024090-738378ef7e4d5790213cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ftb-0094001000-0a13c2c9efc731379f65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r4-1095001000-618ae90de2f9d893b813View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-7241013190-a58a475336b2b8c0a1b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9230001110-97377d23a25a51bea1a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9277002000-4f8defbf02e122e4b5d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14ki-0010049030-f378284c91f4775dfe9eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0102311
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB074135
KNApSAcK IDNot Available
Chemspider ID74866257
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131810462
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available