Showing metabocard for TG(i-21:0/i-21:0/i-14:0) (BMDB0068551)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:40:15 UTC
Update Date2020-04-22 16:25:13 UTC
BMDB IDBMDB0068551
Secondary Accession Numbers
  • BMDB68551
Metabolite Identification
Common NameTG(i-21:0/i-21:0/i-14:0)
DescriptionTG(i-21:0/i-21:0/i-14:0) 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-21:0/i-21:0/i-14:0) is made up of one 19-methyleicosanoyl(R1), one 19-methyleicosanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheneicosanoyl-2-isoheneicosanoyl-3-isotetradecanoyl-glycerolSMPDB, HMDB
TG(i-21:0/i-21:0/i-14:0)SMPDB
TG(56:0)SMPDB, HMDB
Tag(i-21:0/i-21:0/i-14:0)SMPDB, HMDB
Tag(56:0)SMPDB, HMDB
Triacylglycerol(i-21:0/i-21:0/i-14:0)SMPDB, HMDB
Triacylglycerol(56:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(i-21:0/i-21:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(56:0)Lipid Annotator, HMDB
Chemical FormulaC59H114O6
Average Molecular Weight919.555
Monoisotopic Molecular Weight918.861541391
IUPAC Name(2S)-1-[(19-methylicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 19-methylicosanoate
Traditional Name(2S)-1-[(19-methylicosanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C59H114O6/c1-53(2)45-39-33-27-21-17-13-9-7-11-15-19-23-30-36-42-48-57(60)63-51-56(52-64-58(61)49-43-37-31-26-25-29-35-41-47-55(5)6)65-59(62)50-44-38-32-24-20-16-12-8-10-14-18-22-28-34-40-46-54(3)4/h53-56H,7-52H2,1-6H3/t56-/m0/s1
InChI KeyNGGZWQZUWATKML-UWGNJQTFSA-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
logP10.34ALOGPS
logP22.01ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity277.94 m³·mol⁻¹ChemAxon
Polarizability125.72 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, Negativesplash10-0a6r-0098011002-5cc800fefd2bdc02a1eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0089000000-0a9c1735f94893db8c45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3189000000-cc7bd77516c90e01d408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0036042009-7b0989ed5b8130bc1be0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0039010000-3ddde67c06928c42e554View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1029010000-8d657d9d2e7d4cf8b30fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000099007-08867d4ef346fea5abf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0011099007-aa1e80b7e33c9c7778f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0052-0090090009-87f3df34d22383de4347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-5302021109-2f68cc74189601f96c89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9304021312-847e94c1d78ff0b08a09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3529001000-57d2a52d5ceedf7f549aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0065173
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB037201
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131772767
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available