Showing metabocard for TG(i-19:0/a-17:0/a-25:0)[rac] (BMDB0091930)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 16:33:00 UTC
Update Date2020-04-22 18:53:19 UTC
BMDB IDBMDB0091930
Secondary Accession Numbers
  • BMDB91930
Metabolite Identification
Common NameTG(i-19:0/a-17:0/a-25:0)[rac]
DescriptionTG(i-19:0/a-17:0/a-25:0)[rac], also known as tag(61:0) or triacylglycerol, 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/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isononadecanoyl-2-anteisoheptadecanoyl-3-anteisopentacosanoyl-glycerolHMDB
TAG(61:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TAG(i-19:0/a-17:0/a-25:0)HMDB
Tracylglycerol(i-19:0/a-17:0/a-25:0)HMDB
TG(61:0)HMDB
Tracylglycerol(61:0)HMDB
TG(I-19:0/a-17:0/a-25:0)HMDB
(2R)-2-[(14-Methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoic acidHMDB
TG(i-19:0/a-17:0/a-25:0)[rac]Lipid Annotator
Chemical FormulaC64H124O6
Average Molecular Weight989.69
Monoisotopic Molecular Weight988.939791713
IUPAC Name(2R)-2-[(14-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2R)-2-[(14-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C64H124O6/c1-7-59(5)51-45-39-33-27-21-17-13-11-9-10-12-14-18-22-29-35-41-47-53-62(65)68-56-61(70-64(67)55-49-43-37-31-25-24-28-34-40-46-52-60(6)8-2)57-69-63(66)54-48-42-36-30-23-19-15-16-20-26-32-38-44-50-58(3)4/h58-61H,7-57H2,1-6H3/t59?,60?,61-/m1/s1
InChI KeyTZDDDLJSWRNGQM-OIMHXGFHSA-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
logP10.47ALOGPS
logP24.23ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity300.95 m³·mol⁻¹ChemAxon
Polarizability136.16 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, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-0000009403-ee1117db38eca1019151View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5241002219-b24aa49aaa09e07b2123View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9351001102-59871b9c0f36ae4879f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-7559200100-6de663a47a8950990647View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0044003209-5e33ef740f54daf8c9a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0094201000-de2c0b1db3c689c3b486View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-2096100000-8444d684b4d99f560e0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b9c-0010009403-1baa2b3853fe34e76553View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dvk-0009009909-01d9935fcc21614102b6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110550
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB082369
KNApSAcK IDNot Available
Chemspider ID74874425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818484
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available