Showing metabocard for TG(19:0/a-25:0/i-19:0) (BMDB0067305)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:14:03 UTC
Update Date2020-04-22 16:17:20 UTC
BMDB IDBMDB0067305
Secondary Accession Numbers
  • BMDB67305
Metabolite Identification
Common NameTG(19:0/a-25:0/i-19:0)
DescriptionTG(19:0/a-25:0/i-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(19:0/a-25:0/i-19:0) is made up of one nonadecanoyl(R1), one 22-methyltetracosanoyl(R2), and one 17-methyloctadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-nonadecyloyl-2-anteisopentacosanoyl-3-isononadecanoyl-glycerolSMPDB, HMDB
TG(19:0/a-25:0/i-19:0)SMPDB
TG(63:0)SMPDB, HMDB
Tag(19:0/a-25:0/i-19:0)SMPDB, HMDB
Tag(63:0)SMPDB, HMDB
Triacylglycerol(19:0/a-25:0/i-19:0)SMPDB, HMDB
Triacylglycerol(63:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-nonadecanoyl-2-anteisopentacosanoyl-3-isononadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(63:0)Lipid Annotator, HMDB
Tracylglycerol(19:0/a-25:0/i-19:0)Lipid Annotator, HMDB
Chemical FormulaC66H128O6
Average Molecular Weight1017.744
Monoisotopic Molecular Weight1016.971091842
IUPAC Name(2S)-1-[(17-methyloctadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(17-methyloctadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C66H128O6/c1-6-8-9-10-11-12-13-14-15-21-26-31-36-41-46-51-56-64(67)70-59-63(60-71-65(68)57-52-47-42-37-32-28-23-24-29-34-39-44-49-54-61(3)4)72-66(69)58-53-48-43-38-33-27-22-19-17-16-18-20-25-30-35-40-45-50-55-62(5)7-2/h61-63H,6-60H2,1-5H3/t62?,63-/m0/s1
InChI KeyDHTXLCHVBMAFIF-QVWZQYPBSA-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
logP10.5ALOGPS
logP25.28ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity310.2 m³·mol⁻¹ChemAxon
Polarizability140.73 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, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d1113ca848777ebd2edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-7000009900-0a1abb9fc30f4a7e01f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-1091001000-73b2cfb052b32a2fdda4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0091000000-b737ef6eb68ce2b305f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-2093000000-40a51b98d9b9609eb139View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9061103400-e0edd4cfde25a227e732View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4s-1069501200-e63af2c5095b21f0ecd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-2096200200-1af687945f22d862d3c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9022001110-6171b5c516d650b52c62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9025000111-00f12d7621604c47be29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-6429200110-4dde6c1f415bdb9e9d01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-a5f600e8e9dfe1799eb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-fbf0e902d361892db9c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-7011009900-0fc6b0643f490359452bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-01cba8a4d22c6c7cb1daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9009009900-3890d48f107e45beb175View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063924
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035960
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771563
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available