Showing metabocard for TG(15:0/a-17:0/i-19:0)[rac] (BMDB0083645)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 07:25:41 UTC
Update Date2020-04-22 18:01:00 UTC
BMDB IDBMDB0083645
Secondary Accession Numbers
  • BMDB83645
Metabolite Identification
Common NameTG(15:0/a-17:0/i-19:0)[rac]
DescriptionTG(i-19:0/a-17:0/15:0)[rac], also known as tracylglycerol(51:0) or TG(51:0), 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-19:0/a-17:0/15:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-[(14-Methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 17-methyloctadecanoic acidHMDB
1-Isononadecanoyl-2-anteisoheptadecanoyl-3-pentadecanoyl-glycerolHMDB
Tracylglycerol(51:0)HMDB
TG(51:0)HMDB
Tracylglycerol(i-19:0/a-17:0/15:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(I-19:0/a-17:0/15:0)HMDB
TAG(i-19:0/a-17:0/15:0)HMDB
TAG(51:0)HMDB
TG(i-19:0/a-17:0/15:0)[rac]Lipid Annotator
Chemical FormulaC54H104O6
Average Molecular Weight849.42
Monoisotopic Molecular Weight848.783291069
IUPAC Name(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C54H104O6/c1-6-8-9-10-11-12-13-18-24-29-34-39-44-52(55)58-47-51(60-54(57)46-41-36-31-26-21-20-23-28-33-38-43-50(5)7-2)48-59-53(56)45-40-35-30-25-19-16-14-15-17-22-27-32-37-42-49(3)4/h49-51H,6-48H2,1-5H3/t50?,51-/m1/s1
InChI KeyPWRLOPWWGGMHNV-HUWKAXHXSA-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
logP10.48ALOGPS
logP19.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity254.99 m³·mol⁻¹ChemAxon
Polarizability114.93 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, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1106c63e15e17379080aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14mj-0000094030-be819bd3413405df43fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-5410c14454c61279c57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0009099090-0d3672633061a7da120bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-f995cfd7a13a01e49dc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zka-0020094030-d058c333582b2944dfbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-9150030380-90ebc410e32d5b279e1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9120000300-93f711abc57a624dc2abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9566101000-b01da10ba7aa8bcb45beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0081041090-f3ae82eca86ec92b47a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0091000000-482330e21388c046dff5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ke-1090000000-e15ec44bf8180274478dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000090-365a203151f322c3d027View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110433
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB082252
KNApSAcK IDNot Available
Chemspider ID74874311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818390
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available