Showing metabocard for TG(21:0/8:0/19:0) (BMDB0069077)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 20:19:52 UTC
Update Date2020-04-22 16:28:33 UTC
BMDB IDBMDB0069077
Secondary Accession Numbers
  • BMDB69077
Metabolite Identification
Common NameTG(21:0/8:0/19:0)
DescriptionTG(21:0/8:0/19:0) 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(21:0/8:0/19:0) is made up of one heneicosanoyl(R1), one octanoyl(R2), and one nonadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-capryloyl-3-nonadecyloyl-glycerol SMPDB, HMDB
TG(48:0) SMPDB, HMDB
Tag(21:0/8:0/19:0) SMPDB, HMDB
Tag(48:0) SMPDB, HMDB
Triacylglycerol(21:0/8:0/19:0) SMPDB, HMDB
Triacylglycerol(48:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(21:0/8:0/19:0)SMPDB
1-heneicosyloyl-2-capryloyl-3-nonadecanoyl-glycerolLipid Annotator, HMDB
1-heneicosyloyl-2-octanoyl-3-nonadecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator
TG(48:0)Lipid Annotator
Tracylglycerol(48:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/8:0/19:0)Lipid Annotator, HMDB
TAG(21:0/8:0/19:0)Lipid Annotator
TAG(48:0)Lipid Annotator
Chemical FormulaC51H98O6
Average Molecular Weight807.339
Monoisotopic Molecular Weight806.736340876
IUPAC Name(2R)-3-(nonadecanoyloxy)-2-(octanoyloxy)propyl henicosanoate
Traditional Name(2R)-3-(nonadecanoyloxy)-2-(octanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C51H98O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-32-34-36-39-41-44-50(53)56-47-48(57-51(54)45-42-37-12-9-6-3)46-55-49(52)43-40-38-35-33-31-29-27-24-22-20-18-16-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1
InChI KeyJPBJPXNOWFTEHD-QSCHNALKSA-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
logP10.64ALOGPS
logP18.92ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity241.29 m³·mol⁻¹ChemAxon
Polarizability109.63 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, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0000999070-c987928504ac34c7a01aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0398002020-100d2904efc57f8b8b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0298000000-e9f254d112ca6d7a6469View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-6496000000-48631f73c302edf2d8a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0111999070-4b8cc6fa5604367bd3e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0337116090-5d7b9b3117f765c1678aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0926000000-fa0d0d21d2bbfe7fbdc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1669001000-39a5827f458e184b191bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5321105190-6b3999c759d936f25063View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9411003100-1467613ac27552c39ddeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-6829000000-8475db5eacd898e3e110View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-0009099090-09368c1c37d22618ebddView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065699
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037727
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773271
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available