CHEBI:61220 - benzylpenicilloate(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name benzylpenicilloate(1−)
ChEBI ID CHEBI:61220
ChEBI ASCII Name benzylpenicilloate(1-)
Definition A penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C16H19N2O5S
Net Charge -1
Average Mass 351.39700
Monoisotopic Mass 351.10202
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-1/t11-,12-,13+/m0/s1
InChIKey HCYWNSXLUZRKJX-RWMBFGLXSA-M
SMILES [H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O
ChEBI Ontology
Outgoing benzylpenicilloate(1−) (CHEBI:61220) is a penicilloate anion (CHEBI:61221)
benzylpenicilloate(1−) (CHEBI:61220) is conjugate base of benzylpenicilloic acid (CHEBI:61222)
Incoming monosodium benzylpenicilloate (CHEBI:61217) has part benzylpenicilloate(1−) (CHEBI:61220)
benzylpenicilloic acid (CHEBI:61222) is conjugate acid of benzylpenicilloate(1−) (CHEBI:61220)
IUPAC Name
(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate
Synonyms Sources
4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid ChemIDplus
benzylpenicilloate ChEBI
benzylpenicilloate anion ChEBI
Registry Number Type Source
13057-98-2 CAS Registry Number ChemIDplus
Last Modified
16 December 2011