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CHEBI:60541 - benzylpenicillenate

Default Structure
ChEBI IDCHEBI:60541
ChEBI Namebenzylpenicillenate
Stars
DefinitionThe conjugate base of benzylpenicillenic acid.
Last Modified12 March 2019
Submitterzjosephs
DownloadsMolfile
FormulaC16H17N2O4S
Net Charge-1
Average Mass333.389
Monoisotopic Mass333.09145
SMILES[H]C(N[C@@H](C(=O)[O-])C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O
InChIInChI=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
InChIKeyWGIWOHWWPXKJMS-ZDUSSCGKSA-M
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoateIUPAC
benzylpenicillenic acid anionChEBI
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anionIUPAC
penicillenateChEBI
Citations