EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:63418 - benzylpenicilloate(2−)

ChEBI IDCHEBI:63418
ChEBI Namebenzylpenicilloate(2−)
Stars
ASCII Namebenzylpenicilloate(2-)
DefinitionThe 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.
Last Modified16 December 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC16H18N2O5S
Net Charge-2
Average Mass350.396
Monoisotopic Mass350.09474
SMILES[H][C@@]1([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[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-2/t11-,12-,13+/m0/s1
InChIKeyHCYWNSXLUZRKJX-RWMBFGLXSA-L
ChEBI Ontology
Outgoing Relation(s)
benzylpenicilloate(2−) (CHEBI:63418) is a penicilloate(2−) (CHEBI:62524)
benzylpenicilloate(2−) (CHEBI:63418) is conjugate base of benzylpenicilloic acid (CHEBI:61222)
Incoming Relation(s)
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
benzylpenicilloateChEBI
Registry NumbersSources
Reaxys:6075892Reaxys
Citations