Showing metabocard for TG(i-19:0/i-20:0/i-17:0) (BMDB0092181)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 16:49:15 UTC
Update Date2020-04-22 18:54:54 UTC
BMDB IDBMDB0092181
Secondary Accession Numbers
  • BMDB92181
Metabolite Identification
Common NameTG(i-19:0/i-20:0/i-17:0)
DescriptionTG(i-19:0/i-20:0/i-17:0) 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/i-20:0/i-17:0) is made up of one 17-methyloctadecanoyl(R1), one 18-methylnonadecanoyl(R2), and one 15-methylhexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isononadecanoyl-2-isoeicosanoyl-3-isoheptadecanoyl-glycerolHMDB
Tracylglycerol(56:0)HMDB
TriacylglycerolHMDB
TAG(i-19:0/i-20:0/i-17:0)HMDB
Tracylglycerol(i-19:0/i-20:0/i-17:0)HMDB
TAG(56:0)HMDB
TriglycerideHMDB
TG(56:0)HMDB
(2S)-1-[(15-Methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoic acidHMDB
TG(i-19:0/i-20:0/i-17:0)Lipid Annotator
Chemical FormulaC59H114O6
Average Molecular Weight919.555
Monoisotopic Molecular Weight918.861541391
IUPAC Name(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
Traditional Name(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C59H114O6/c1-53(2)45-39-33-27-21-15-10-7-8-12-19-26-32-38-44-50-59(62)65-56(52-64-58(61)49-43-37-31-25-20-14-17-23-29-35-41-47-55(5)6)51-63-57(60)48-42-36-30-24-18-13-9-11-16-22-28-34-40-46-54(3)4/h53-56H,7-52H2,1-6H3/t56-/m0/s1
InChI KeyJEQDGARKNNSIRY-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
logP10.33ALOGPS
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
Polarizability125.5 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-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, Positivesplash10-0b2b-0000009002-1db54454e9f2d007b026View 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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0073007009-f9be4f34a3fbd1214f9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0059002000-260a0f47edcec9abc628View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052k-2096002000-e39e42b95b85be6e759eView 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, Positivesplash10-05tb-0010009002-6c87e438c8e1487ccf89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-6470004209-e3e244c73a6fe1526b2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9260002111-b89ff6dff5213831d7a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-6696000100-83a5469afe01d8bcee0aView 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, Positivesplash10-004i-0040009004-0a8fa10d098fe4e8b243View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0110801
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB082620
KNApSAcK IDNot Available
Chemspider ID74874671
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818704
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available