Showing metabocard for TG(i-12:0/8:0/15:0) (BMDB0076234)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:22:20 UTC
Update Date2020-04-22 17:14:09 UTC
BMDB IDBMDB0076234
Secondary Accession Numbers
  • BMDB76234
Metabolite Identification
Common NameTG(i-12:0/8:0/15:0)
DescriptionTG(i-12:0/8:0/15:0) 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-12:0/8:0/15:0) is made up of one 10-methylundecanoyl(R1), one octanoyl(R2), and one pentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-capryloyl-3-pentadecanoyl-glycerolHMDB
TG(35:0)HMDB
TriacylglycerolHMDB
Tracylglycerol(35:0)HMDB
TriglycerideHMDB
TAG(i-12:0/8:0/15:0)HMDB
Tracylglycerol(i-12:0/8:0/15:0)HMDB
TAG(35:0)HMDB
1-Isododecanoyl-2-octanoyl-3-pentadecanoyl-glycerolHMDB
(2R)-3-[(10-Methylundecanoyl)oxy]-2-(octanoyloxy)propyl pentadecanoic acidHMDB
TG(i-12:0/8:0/15:0)Lipid Annotator
Chemical FormulaC38H72O6
Average Molecular Weight624.988
Monoisotopic Molecular Weight624.532890038
IUPAC Name(2R)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl pentadecanoate
Traditional Name(2R)-3-[(10-methylundecanoyl)oxy]-2-(octanoyloxy)propyl pentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C38H72O6/c1-5-7-9-11-12-13-14-15-16-17-22-25-29-36(39)42-32-35(44-38(41)31-27-20-10-8-6-2)33-43-37(40)30-26-23-19-18-21-24-28-34(3)4/h34-35H,5-33H2,1-4H3/t35-/m1/s1
InChI KeyKZBOQUOPTDEZHR-PGUFJCEWSA-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
logP9.45ALOGPS
logP12.99ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity181.42 m³·mol⁻¹ChemAxon
Polarizability81.37 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, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-2acdfe7342d76989ad6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0104903000-57e8029fabff55d60028View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000009000-288b9c40495c20333f2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dm-0762609000-fac8cee8cd6e744928e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-0950100000-9778413afdd7126b9d21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1980000000-84f5950f994f89b1486aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-95b1e139f5534894625cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053i-0099909000-eaa0f10f2e821260517dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-8311329000-577b0ef3645c7768c429View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9200120000-c2063baf87641208086dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6v-9651000000-2eb71859b7a9485a6e20View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094839
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066625
KNApSAcK IDNot Available
Chemspider ID74858825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803018
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available