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CHEBI:60209 - benzylpenicillenic acid

ChEBI IDCHEBI:60209
ChEBI Namebenzylpenicillenic acid
Stars
DefinitionA penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring.
Last Modified12 March 2019
Submitterzjosephs
DownloadsMolfile
FormulaC16H18N2O4S
Net Charge0
Average Mass334.397
Monoisotopic Mass334.09873
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)/t13-/m0/s1
InChIKeyWGIWOHWWPXKJMS-ZDUSSCGKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
benzylpenicillenic acid (CHEBI:60209) has role allergen (CHEBI:50904)
benzylpenicillenic acid (CHEBI:60209) is a penicillenic acid (CHEBI:7960)
benzylpenicillenic acid (CHEBI:60209) is conjugate acid of benzylpenicillenate (CHEBI:60541)
Incoming Relation(s)
PNCMB (CHEBI:60168) is a benzylpenicillenic acid (CHEBI:60209)
benzylpenicillenate (CHEBI:60541) is conjugate base of benzylpenicillenic acid (CHEBI:60209)
IUPAC Name 
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine
Registry NumbersSources
Reaxys:42406Reaxys
CAS:3264-88-8ChemIDplus
Citations