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CHEBI:61220 - benzylpenicilloate(1−)

ChEBI IDCHEBI:61220
ChEBI Namebenzylpenicilloate(1−)
Stars
ASCII Namebenzylpenicilloate(1-)
DefinitionA penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group.
Last Modified16 December 2011
SubmitterSteve
DownloadsMolfile
FormulaC16H19N2O5S
Net Charge-1
Average Mass351.404
Monoisotopic Mass351.10202
SMILES[H][C@@]1([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@@H](C(=O)[O-])C(C)(C)S1
InChIInChI=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
InChIKeyHCYWNSXLUZRKJX-RWMBFGLXSA-M
ChEBI Ontology
Outgoing Relation(s)
benzylpenicilloate(1−) (CHEBI:61220) is a penicilloate anion (CHEBI:61221)
benzylpenicilloate(1−) (CHEBI:61220) is conjugate base of benzylpenicilloic acid (CHEBI:61222)
Incoming Relation(s)
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  Source
benzylpenicilloate anionChEBI
benzylpenicilloateChEBI
4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acidChemIDplus
Registry NumbersSources
CAS:13057-98-2ChemIDplus