Showing metabocard for TG(i-19:0/a-25:0/10:0) (BMDB0066278)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 18:55:32 UTC
Update Date2020-04-22 16:10:50 UTC
BMDB IDBMDB0066278
Secondary Accession Numbers
  • BMDB66278
Metabolite Identification
Common NameTG(i-19:0/a-25:0/10:0)
DescriptionTG(i-19:0/a-25:0/10:0) 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(i-19:0/a-25:0/10:0) is made up of one 17-methyloctadecanoyl(R1), one 22-methyltetracosanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-anteisopentacosanoyl-3-decanoyl-glycerolSMPDB, HMDB
TG(i-19:0/a-25:0/10:0)SMPDB
TG(54:0)SMPDB, HMDB
Tag(i-19:0/a-25:0/10:0)SMPDB, HMDB
Tag(54:0)SMPDB, HMDB
Triacylglycerol(i-19:0/a-25:0/10:0)SMPDB, HMDB
Triacylglycerol(54:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isononadecanoyl-2-anteisopentacosanoyl-3-animal fats-glycerolLipid Annotator, HMDB
1-isononadecanoyl-2-anteisopentacosanoyl-3-decanoic acid-glycerolLipid Annotator, HMDB
Tracylglycerol(i-19:0/a-25:0/10:0)Lipid Annotator, HMDB
Tracylglycerol(54:0)Lipid Annotator, HMDB
Chemical FormulaC57H110O6
Average Molecular Weight891.501
Monoisotopic Molecular Weight890.830241262
IUPAC Name(2R)-1-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
Traditional Name(2R)-1-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C57H110O6/c1-6-8-9-10-30-37-42-47-55(58)61-50-54(51-62-56(59)48-43-38-33-28-24-21-17-18-22-26-31-35-40-45-52(3)4)63-57(60)49-44-39-34-29-25-20-16-14-12-11-13-15-19-23-27-32-36-41-46-53(5)7-2/h52-54H,6-51H2,1-5H3/t53?,54-/m1/s1
InChI KeyYCMNTBSYGGLHFW-HVISTYRSSA-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
logP10.55ALOGPS
logP21.28ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity268.79 m³·mol⁻¹ChemAxon
Polarizability121.65 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-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-2e72f9bb2fcaaf828b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-0000090430-57a02152dfcb0f35818cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fj1-0893030020-efbf0f48393eaac79047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fft-0892010000-49502aedcab23c2d9b07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fna-4986000000-7d4b2b2f36bd38c85f5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000009-b360d413a092fefef62eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3203020190-a67eeecec8f03e0b48c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9116010240-993fae27b99886691689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-8947410000-0ec3f006e8fdfa365f50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0331140290-18ebfc75cd8bd8b18bf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1569820110-55bb0df73b3e73f2c389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-2968310100-322ddf2cd00c3fb76f22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-1ad7310063865c7c08aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-0000090430-40faa684d5a14e5f2087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-79fc8ab666c6e84b1368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dvk-0009090990-d679892d35650afd6344View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062893
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034934
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770568
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available