Showing metabocard for TG(10:0/8:0/8:0) (BMDB0075565)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:01:00 UTC
Update Date2020-04-22 17:09:41 UTC
BMDB IDBMDB0075565
Secondary Accession Numbers
  • BMDB75565
Metabolite Identification
Common NameTG(10:0/8:0/8:0)
DescriptionTG(10:0/8:0/8:0) 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(10:0/8:0/8:0) is made up of one decanoyl(R1), one octanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-capryloyl-3-capryloyl-glycerol SMPDB, HMDB
TG(26:0) SMPDB, HMDB
Tag(10:0/8:0/8:0) SMPDB, HMDB
Tag(26:0) SMPDB, HMDB
Triacylglycerol(10:0/8:0/8:0) SMPDB, HMDB
Triacylglycerol(26:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(10:0/8:0/8:0)SMPDB
1-animal fats-2-capryloyl-3-capryloyl-glycerolLipid Annotator, HMDB
TG(26:0)Lipid Annotator
TriacylglycerolLipid Annotator
Tracylglycerol(10:0/8:0/8:0)Lipid Annotator, HMDB
Tracylglycerol(26:0)Lipid Annotator, HMDB
TAG(26:0)Lipid Annotator
1-decanoic acid-2-octanoyl-3-octanoyl-glycerolLipid Annotator, HMDB
TAG(10:0/8:0/8:0)Lipid Annotator
Chemical FormulaC29H54O6
Average Molecular Weight498.745
Monoisotopic Molecular Weight498.392039459
IUPAC Name(2R)-2,3-bis(octanoyloxy)propyl decanoate
Traditional Name(2R)-2,3-bis(octanoyloxy)propyl decanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C29H54O6/c1-4-7-10-13-14-17-19-22-28(31)34-25-26(35-29(32)23-20-16-12-9-6-3)24-33-27(30)21-18-15-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m1/s1
InChI KeyOXBFEJBBKCRANO-AREMUKBSSA-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
logP7.86ALOGPS
logP9.14ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity140.07 m³·mol⁻¹ChemAxon
Polarizability62.36 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, Positivesplash10-014i-0000090000-4f748a09671f78ce947bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000090000-4f748a09671f78ce947bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a91-0009300000-88bbb561ff47fe2164f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-2115b64f260a84f81f5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000090000-2115b64f260a84f81f5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a91-0109300000-dd039539e30c100722a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-1d22eb40a2e77d5770a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-1d22eb40a2e77d5770a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000090000-1d22eb40a2e77d5770a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1205900000-c7a84cf214fc03525d10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05is-9456700000-e7318808f4e220495beeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kc2-8950000000-7d1522358224bae79fc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-a8213959525ac63e19a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-a8213959525ac63e19a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dmi-0909090000-d1f227e3749d04fc45dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006w-0916500000-a09802ff99474ab3dadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0901000000-87fb110a9164b75a210bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0910000000-1b56680380f17a1bf9c2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072193
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044194
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73416182
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available