Showing metabocard for TG(8:0/13:0/i-13:0) (BMDB0075101)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:50:36 UTC
Update Date2020-04-22 17:06:43 UTC
BMDB IDBMDB0075101
Secondary Accession Numbers
  • BMDB75101
Metabolite Identification
Common NameTG(8:0/13:0/i-13:0)
DescriptionTG(8:0/13:0/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(8:0/13:0/i-13:0) is made up of one octanoyl(R1), one tridecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-tridecyloyl-3-isotridecanoyl-glycerolSMPDB, HMDB
TG(8:0/13:0/i-13:0)SMPDB
TG(34:0)SMPDB, HMDB
Tag(8:0/13:0/i-13:0)SMPDB, HMDB
Tag(34:0)SMPDB, HMDB
Triacylglycerol(8:0/13:0/i-13:0)SMPDB, HMDB
Triacylglycerol(34:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-capryloyl-2-animal fats-3-isotridecanoyl-glycerolLipid Annotator, HMDB
1-octanoyl-2-tridecyloyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(34:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/13:0/i-13:0)Lipid Annotator, HMDB
Chemical FormulaC37H70O6
Average Molecular Weight610.961
Monoisotopic Molecular Weight610.517239974
IUPAC Name(2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate
Traditional Name(2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C37H70O6/c1-5-7-9-11-12-13-14-17-22-26-30-37(40)43-34(31-41-35(38)28-24-19-10-8-6-2)32-42-36(39)29-25-21-18-15-16-20-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1
InChI KeyCKFUFXFPZWQWBW-UMSFTDKQSA-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
logP9.29ALOGPS
logP12.54ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity176.82 m³·mol⁻¹ChemAxon
Polarizability79.03 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, Positivesplash10-004i-0000009000-a13b642699561914f239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-a13b642699561914f239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tb-0009907000-69b64579686383d99e43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000009000-15e8ea206c4baf7ba094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-2b0b79cd36aafad4779eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-2b0b79cd36aafad4779eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4i-0040904000-181b1d94cc4d0956eba4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-216c350bb5d84a4b6ecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-216c350bb5d84a4b6ecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0292-0309907000-b785db91f8804167dc35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-6702119000-26adc3d86c5c9ead0fefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9510110000-4aa84f1a90ea17344ad3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9560000000-b103a10fb6a7969ea05cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0683609000-5c7aa53e63a49d2a4ca9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0691000000-096851edda6f012c03aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-1980100000-fbf4ae7315fa57a8cb23View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071727
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043728
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778530
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available