Showing metabocard for TG(i-12:0/10:0/i-14:0) (BMDB0076288)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:25:51 UTC
Update Date2020-04-22 17:14:30 UTC
BMDB IDBMDB0076288
Secondary Accession Numbers
  • BMDB76288
Metabolite Identification
Common NameTG(i-12:0/10:0/i-14:0)
DescriptionTG(i-12:0/10:0/i-14:0) 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-12:0/10:0/i-14:0) is made up of one 10-methylundecanoyl(R1), one decanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-animal fats-3-isotetradecanoyl-glycerolHMDB
TAG(i-12:0/10:0/i-14:0)HMDB
TriacylglycerolHMDB
Tracylglycerol(36:0)HMDB
Tracylglycerol(i-12:0/10:0/i-14:0)HMDB
TriglycerideHMDB
TG(36:0)HMDB
TAG(36:0)HMDB
1-Isododecanoyl-2-decanoic acid-3-isotetradecanoyl-glycerolHMDB
(2R)-2-(Decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoic acidHMDB
TG(i-12:0/10:0/i-14:0)Lipid Annotator
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name(2R)-2-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoate
Traditional Name(2R)-2-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-6-7-8-9-12-21-26-31-39(42)45-36(33-44-38(41)30-25-20-16-15-18-23-28-35(4)5)32-43-37(40)29-24-19-14-11-10-13-17-22-27-34(2)3/h34-36H,6-33H2,1-5H3/t36-/m1/s1
InChI KeyXFCFZFWVHVTGLY-PSXMRANNSA-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
logP9.33ALOGPS
logP13.27ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity185.97 m³·mol⁻¹ChemAxon
Polarizability83.02 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, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-f0a58fa5fad480d99bafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-0000902000-141835279bdd4b68c82eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-65bd852687bb227267a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-0100902000-6c0dc148c13c8f161a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-b04629da917188e944f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0440609000-b0db7c93959ec19192c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0980201000-b4171663c4857d5b76a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-0950000000-113cd86aafa3b55a9d60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-5dfb05e6553aa8729621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmk-0040904000-dfa70cc580fd8e81c90fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4500339000-c99d60ce3869c2b54489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400031000-964ac23392c5001a6a21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9842010000-689ba5d66ccc9bfaf896View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094893
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066679
KNApSAcK IDNot Available
Chemspider ID74858879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803071
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available