CHEBI:63418 - benzylpenicilloate(2−)

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ChEBI Name benzylpenicilloate(2−) ChEBI ID CHEBI:63418 ChEBI ASCII Name benzylpenicilloate(2-) Definition The penicilloate(2−) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. 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 C16H18N2O5S Net Charge -2 Average Mass 350.39000 Monoisotopic Mass 350.09474 InChI InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1 InChIKey HCYWNSXLUZRKJX-RWMBFGLXSA-L SMILES [H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O ChEBI Ontology Outgoing benzylpenicilloate(2−) (CHEBI:63418) is a penicilloate(2−) (CHEBI:62524) benzylpenicilloate(2−) (CHEBI:63418) is conjugate base of benzylpenicilloic acid (CHEBI:61222) Incoming benzylpenicilloic acid (CHEBI:61222) is conjugate acid of benzylpenicilloate(2−) (CHEBI:63418) IUPAC Name (2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate Synonym Source benzylpenicilloate ChEBI Registry Number Type Source 6075892 Reaxys Registry Number Reaxys Citations Types Sources 13930142 PubMed citation Europe PMC 2058815 PubMed citation Europe PMC 6975618 PubMed citation Europe PMC 7305936 PubMed citation Europe PMC Last Modified 16 December 2011