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CHEBI:61222 - benzylpenicilloic acid

ChEBI IDCHEBI:61222
ChEBI Namebenzylpenicilloic acid
Stars
DefinitionA penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl.
Last Modified7 December 2017
SubmitterSteve
DownloadsMolfile
FormulaC16H20N2O5S
Net Charge0
Average Mass352.412
Monoisotopic Mass352.10929
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)/t11-,12-,13+/m0/s1
InChIKeyHCYWNSXLUZRKJX-RWMBFGLXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
epitope  The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.
ChEBI Ontology
Outgoing Relation(s)
benzylpenicilloic acid (CHEBI:61222) has role epitope (CHEBI:53000)
benzylpenicilloic acid (CHEBI:61222) is a penicilloic acid (CHEBI:7968)
benzylpenicilloic acid (CHEBI:61222) is conjugate acid of benzylpenicilloate(1−) (CHEBI:61220)
benzylpenicilloic acid (CHEBI:61222) is conjugate acid of benzylpenicilloate(2−) (CHEBI:63418)
Incoming Relation(s)
benzylpenicilloate(1−) (CHEBI:61220) is conjugate base of benzylpenicilloic acid (CHEBI:61222)
benzylpenicilloate(2−) (CHEBI:63418) is conjugate base of benzylpenicilloic acid (CHEBI:61222)
IUPAC Name 
(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms  Source
D-benzylpenicilloic acidChEBI
4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acidChemIDplus
Manual XrefsDatabases
C16672KEGG COMPOUND
PNKPDBeChem
Registry NumbersSources
Reaxys:95553Reaxys
CAS:13057-98-2ChemIDplus
Citations