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CHEBI:84228 - 2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)

ChEBI IDCHEBI:84228
ChEBI Name2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
Stars
DefinitionA diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism.
Last Modified14 January 2015
Submitternamrata
DownloadsMolfile
FormulaC16H30O4
Net Charge0
Average Mass286.412
Monoisotopic Mass286.21441
SMILESCC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C
InChIInChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3
InChIKeyPXNPSORLYYNBLA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- PubMed (25518943) Metabolite observed in cancer metabolism.
- MetaboLights (MTBLS150)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) (CHEBI:84228) has role human metabolite (CHEBI:77746)
2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) (CHEBI:84228) is a diester (CHEBI:51307)
IUPAC Name 
2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
Synonym  Source
2,4,4-trimethylpentane-1,3-diol diisobutyrateChEBI
Registry NumbersSources
Reaxys:11250327Reaxys
Citations