CHEBI:60541 - benzylpenicillenate

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ChEBI Name benzylpenicillenate
ChEBI ID CHEBI:60541
Definition The conjugate base of benzylpenicillenic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H17N2O4S
Net Charge -1
Average Mass 333.38200
Monoisotopic Mass 333.09145
InChI InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1
InChIKey WGIWOHWWPXKJMS-ZDUSSCGKSA-M
SMILES [H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O
Roles Classification
Biological Role(s): allergen
A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via heterocyclic antibiotic )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing benzylpenicillenate (CHEBI:60541) has role allergen (CHEBI:50904)
benzylpenicillenate (CHEBI:60541) is a penicillinate anion (CHEBI:51356)
benzylpenicillenate (CHEBI:60541) is conjugate base of benzylpenicillenic acid (CHEBI:60209)
Incoming benzylpenicillenic acid (CHEBI:60209) is conjugate acid of benzylpenicillenate (CHEBI:60541)
S-benzylpenicillenate group (CHEBI:60560) is substituent group from benzylpenicillenate (CHEBI:60541)
IUPAC Name
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate
Synonyms Sources
(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate IUPAC
benzylpenicillenic acid anion ChEBI
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion IUPAC
penicillenate ChEBI
Citation Waiting for Citations Type Source
14483916 PubMed citation Europe PMC
Last Modified
12 March 2019