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

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ChEBI Name 2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) ChEBI ID CHEBI:84228 Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C16H30O4 Net Charge 0 Average Mass 286.40700 Monoisotopic Mass 286.21441 InChI InChI=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 InChIKey PXNPSORLYYNBLA-UHFFFAOYSA-N SMILES CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C Metabolite of Species Details Homo sapiens (NCBI:txid9606) Metabolite observed in cancer metabolism. See: PubMed Homo sapiens (NCBI:txid9606) See: MetaboLights Study Roles Classification Biological Role(s): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology ChEBI Ontology Outgoing 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 diisobutyrate ChEBI Registry Number Type Source 11250327 Reaxys Registry Number Reaxys Citation Type Source 25518943 PubMed citation Europe PMC Last Modified 14 January 2015