Showing metabocard for TG(i-12:0/10:0/i-16:0) (BMDB0076298)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:26:30 UTC
Update Date2020-04-22 17:14:34 UTC
BMDB IDBMDB0076298
Secondary Accession Numbers
  • BMDB76298
Metabolite Identification
Common NameTG(i-12:0/10:0/i-16:0)
DescriptionTG(i-12:0/10:0/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-12:0/10:0/i-16:0) is made up of one 10-methylundecanoyl(R1), one decanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-animal fats-3-isohexadecanoyl-glycerolHMDB
Tracylglycerol(i-12:0/10:0/i-16:0)HMDB
TG(38:0)HMDB
TriacylglycerolHMDB
Tracylglycerol(38:0)HMDB
TriglycerideHMDB
TAG(38:0)HMDB
TAG(i-12:0/10:0/i-16:0)HMDB
1-Isododecanoyl-2-decanoic acid-3-isohexadecanoyl-glycerolHMDB
(2R)-2-(Decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 14-methylpentadecanoic acidHMDB
TG(i-12:0/10:0/i-16:0)Lipid Annotator
Chemical FormulaC41H78O6
Average Molecular Weight667.069
Monoisotopic Molecular Weight666.579840232
IUPAC Name(2R)-2-(decanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 14-methylpentadecanoate
Traditional Name(2R)-2-(decanoyloxy)-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)CCCCCCCCC
InChI Identifier
InChI=1S/C41H78O6/c1-6-7-8-9-14-23-28-33-41(44)47-38(35-46-40(43)32-27-22-18-17-20-25-30-37(4)5)34-45-39(42)31-26-21-16-13-11-10-12-15-19-24-29-36(2)3/h36-38H,6-35H2,1-5H3/t38-/m1/s1
InChI KeyAOSDZORGIOTDRW-KXQOOQHDSA-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
logP9.53ALOGPS
logP14.16ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity195.18 m³·mol⁻¹ChemAxon
Polarizability87.38 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, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ta-0000902000-6c9d1b2abe697eedb708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ta-0100902000-8578b0bf9dd6e5cac562View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1600-0090999000-19d4356d941a50ad9689View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0440419000-63327e6aa6555ba01c53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0980201000-d399f4fb216eba3e4ec9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-0950000000-e7398659f54ef8a364dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5610319000-e4aaa0805c21e76d9922View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400031000-d5988fcdf936db1175b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9862010000-6b7967b4b1e42be83dacView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094903
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066689
KNApSAcK IDNot Available
Chemspider ID74858889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803081
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available