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CHEBI:60219 - benzylpenillic acid

ChEBI IDCHEBI:60219
ChEBI Namebenzylpenillic acid
Stars
DefinitionA penillic acid having a benzyl substituent at the 5-position.
Last Modified19 June 2012
Submitterzjosephs
DownloadsMolfile
FormulaC16H18N2O4S
Net Charge0
Average Mass334.397
Monoisotopic Mass334.09873
SMILES[H]C12SC(C)(C)[C@H](C(=O)O)N1C(Cc1ccccc1)=NC2C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)/t11?,12-,13?/m0/s1
InChIKeyPSPRNQOVLYLHSA-CPCZMJQVSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
benzylpenillic acid (CHEBI:60219) is a penillic acid (CHEBI:7969)
IUPAC Name 
(3S)-5-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
Synonym  Source
penillic acidChEBI
Registry NumbersSources
Beilstein:94410Beilstein
CAS:13093-87-3ChemIDplus
Citations