Showing metabocard for TG(i-12:0/i-14:0/i-16:0) (BMDB0076667)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:50:31 UTC
Update Date2020-04-22 17:16:55 UTC
BMDB IDBMDB0076667
Secondary Accession Numbers
  • BMDB76667
Metabolite Identification
Common NameTG(i-12:0/i-14:0/i-16:0)
DescriptionTG(i-12:0/i-14:0/i-16:0) 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/i-14:0/i-16:0) is made up of one 10-methylundecanoyl(R1), one 12-methyltridecanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-isotetradecanoyl-3-isohexadecanoyl-glycerolHMDB
Tracylglycerol(42:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TAG(i-12:0/i-14:0/i-16:0)HMDB
TAG(42:0)HMDB
Tracylglycerol(i-12:0/i-14:0/i-16:0)HMDB
TG(42:0)HMDB
(2R)-2-[(12-Methyltridecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 14-methylpentadecanoic acidHMDB
TG(i-12:0/i-14:0/i-16:0)Lipid Annotator
Chemical FormulaC45H86O6
Average Molecular Weight723.177
Monoisotopic Molecular Weight722.642440489
IUPAC Name(2R)-2-[(12-methyltridecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 14-methylpentadecanoate
Traditional Name(2R)-2-[(12-methyltridecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 14-methylpentadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C45H86O6/c1-39(2)31-25-19-13-9-7-8-10-15-22-28-34-43(46)49-37-42(38-50-44(47)35-29-23-18-17-21-27-33-41(5)6)51-45(48)36-30-24-16-12-11-14-20-26-32-40(3)4/h39-42H,7-38H2,1-6H3/t42-/m1/s1
InChI KeyAEKGKVMUOFLWJS-HUESYALOSA-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
logP9.68ALOGPS
logP15.78ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity213.53 m³·mol⁻¹ChemAxon
Polarizability95.57 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, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-396577773223fda3ba4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0000940300-c51c409c914e04fae45dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000900-487bf2cf36214179ac31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0360420900-0472e4a9d37f395e8f2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190100000-8b044d5b98f9504ad8eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0490000000-610415bff444f33fa16cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-ef55c4ed517a7cf683c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1500-0090990900-a725d8dcd4c0cde32d61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7330211900-51fcc659d11b66b044aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9120012000-3fc21dbfe18526bd8394View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-6391020000-9c681b90cec629a2b8caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-c83d51e3f6cbcd42c11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0010940300-50327e4f393d1ad55195View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095274
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067060
KNApSAcK IDNot Available
Chemspider ID74859258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803449
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available