Showing metabocard for TG(8:0/10:0/10:0) (BMDB0075416)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:57:40 UTC
Update Date2020-04-22 17:08:42 UTC
BMDB IDBMDB0075416
Secondary Accession Numbers
  • BMDB75416
Metabolite Identification
Common NameTG(8:0/10:0/10:0)
DescriptionTG(8:0/10:0/10:0) 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(8:0/10:0/10:0) is made up of one octanoyl(R1), one decanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-decanoyl-3-decanoyl-glycerol SMPDB, HMDB
TG(28:0) SMPDB, HMDB
Tag(8:0/10:0/10:0) SMPDB, HMDB
Tag(28:0) SMPDB, HMDB
Triacylglycerol(8:0/10:0/10:0) SMPDB, HMDB
Triacylglycerol(28:0) SMPDB, HMDB
Triacylglycerol SMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(8:0/10:0/10:0)SMPDB
1-capryloyl-2-animal fats-3-animal fats-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator
TAG(28:0)Lipid Annotator
Tracylglycerol(28:0)Lipid Annotator, HMDB
TG(28:0)Lipid Annotator
TAG(8:0/10:0/10:0)Lipid Annotator
Tracylglycerol(8:0/10:0/10:0)Lipid Annotator, HMDB
1-octanoyl-2-decanoic acid-3-decanoic acid-glycerolLipid Annotator, HMDB
Chemical FormulaC31H58O6
Average Molecular Weight526.799
Monoisotopic Molecular Weight526.423339588
IUPAC Name(2S)-1-(decanoyloxy)-3-(octanoyloxy)propan-2-yl decanoate
Traditional Name(2S)-1-(decanoyloxy)-3-(octanoyloxy)propan-2-yl decanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
InChI KeyKHOXIGZKRZJQTF-NDEPHWFRSA-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
logP8.35ALOGPS
logP10.03ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.27 m³·mol⁻¹ChemAxon
Polarizability66.42 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, Positivesplash10-0006-0000090000-59ec041b6275a9bdb715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-59ec041b6275a9bdb715View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a89-0009030000-ac30bb45d29ac2d6a7ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0927070000-aebe0000f0642e9fbf47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0911000000-9a2f9de0565c8d99be6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fv-0911000000-5474c239319e78ace58bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000090000-80512a0672cea2d47438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-82de606cf7f9acf8cc9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000090000-82de606cf7f9acf8cc9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-0109030000-efee416bb21378e502c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1103090000-c7f8230e01a6b4d2972fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9356740000-a8e7beb867527a0eae8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvj-9780000000-21decc1b550fb277d69dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-91db62f2461886880860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-91db62f2461886880860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k0-0409040000-f3922ddf5525cf51d457View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072044
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044045
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73416179
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available