Showing metabocard for TG(8:0/12:0/i-22:0) (BMDB0076003)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:14:23 UTC
Update Date2020-04-22 17:12:41 UTC
BMDB IDBMDB0076003
Secondary Accession Numbers
  • BMDB76003
Metabolite Identification
Common NameTG(8:0/12:0/i-22:0)
DescriptionTG(8:0/12:0/i-22:0) 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(8:0/12:0/i-22:0) is made up of one octanoyl(R1), one dodecanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-lauroyl-3-isodocosanoyl-glycerolSMPDB, HMDB
TG(8:0/12:0/i-22:0)SMPDB
TG(42:0)SMPDB, HMDB
Tag(8:0/12:0/i-22:0)SMPDB, HMDB
Tag(42:0)SMPDB, HMDB
Triacylglycerol(8:0/12:0/i-22:0)SMPDB, HMDB
Triacylglycerol(42:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-capryloyl-2-dodecanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
1-octanoyl-2-dodecanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(42:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/12:0/i-22:0)Lipid Annotator, HMDB
Chemical FormulaC45H86O6
Average Molecular Weight723.177
Monoisotopic Molecular Weight722.642440489
IUPAC Name(2S)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C45H86O6/c1-5-7-9-11-12-21-26-30-34-38-45(48)51-42(39-49-43(46)36-32-27-10-8-6-2)40-50-44(47)37-33-29-25-23-20-18-16-14-13-15-17-19-22-24-28-31-35-41(3)4/h41-42H,5-40H2,1-4H3/t42-/m0/s1
InChI KeyWAJGLUACISFNKR-WBCKFURZSA-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
logP10.2ALOGPS
logP16.1ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity213.63 m³·mol⁻¹ChemAxon
Polarizability96.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005a-0004090400-ac53e3eed151aef18889View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-0725070900-9c201d2ba96d801d23dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0954020000-c584169d2167b3b42349View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-1913000000-563af167b6df48ae3e11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5501030900-33977c21e46ffda44320View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gi-9502022200-fb522b3e6929ea4b08e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac1-9534000000-7c3ce242e597cc793586View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00gi-0105090300-94f811fba6291cccdd80View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072633
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044634
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779427
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available