Showing metabocard for TG(i-18:0/8:0/i-13:0) (BMDB0089196)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 13:34:03 UTC
Update Date2020-04-22 18:36:02 UTC
BMDB IDBMDB0089196
Secondary Accession Numbers
  • BMDB89196
Metabolite Identification
Common NameTG(i-18:0/8:0/i-13:0)
DescriptionTG(i-18:0/8:0/i-13:0) 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-18:0/8:0/i-13:0) is made up of one 16-methylheptadecanoyl(R1), one octanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isooctadecanoyl-2-capryloyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TG(39:0)Lipid Annotator, HMDB
TAG(39:0)Lipid Annotator, HMDB
Tracylglycerol(39:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(i-18:0/8:0/i-13:0)Lipid Annotator
TriglycerideLipid Annotator, HMDB
Tracylglycerol(i-18:0/8:0/i-13:0)Lipid Annotator, HMDB
TAG(i-18:0/8:0/i-13:0)Lipid Annotator, HMDB
1-isooctadecanoyl-2-octanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
(2S)-3-[(11-Methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoic acidGenerator, HMDB
Chemical FormulaC42H80O6
Average Molecular Weight681.096
Monoisotopic Molecular Weight680.595490296
IUPAC Name(2S)-3-[(11-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate
Traditional Name(2S)-3-[(11-methyldodecanoyl)oxy]-2-(octanoyloxy)propyl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C42H80O6/c1-6-7-8-20-29-34-42(45)48-39(36-47-41(44)33-28-24-19-15-17-22-26-31-38(4)5)35-46-40(43)32-27-23-18-14-12-10-9-11-13-16-21-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1
InChI KeyHOKFPQQJABELTM-KDXMTYKHSA-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
logP9.71ALOGPS
logP14.61ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity199.78 m³·mol⁻¹ChemAxon
Polarizability89.63 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, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-a44bb5f42de5a1ae200eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lb-0009997000-ca44bf5f8060d6cc8cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000900-695da9e0d66dd1f66a59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0382159000-203be5f5f5ffd5539d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00gl-0953000000-9f154f22189dc67c16b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1591000000-f6235bc9bf572ed87c9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6411149000-b815095501a93acaba16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ei-9300031000-b5c7e687a1eab56a2af9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9662000000-cdcc84abb67122bfac89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-9396795dbc2df771836fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lb-0319997000-be654f4a86b9cb5b772cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-63ad216e53297c6978a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uro-0090999000-1f0fa814437a524d72a4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0107814
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB079635
KNApSAcK IDNot Available
Chemspider ID74871706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131815924
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available