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CHEBI:60912 - amoxicilloic acid

ChEBI IDCHEBI:60912
ChEBI Nameamoxicilloic acid
Stars
DefinitionA thiazolidinemonocarboxylic acid obtained via hydrolysis of the β-lactam ring of amoxicillin.
Last Modified12 March 2019
SubmitterSteve
DownloadsMolfile
FormulaC16H21N3O6S
Net Charge0
Average Mass383.426
Monoisotopic Mass383.11511
SMILES[H][C@@]1([C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(=O)O)N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1
InChIKeyLHHKJQFIKHAUIA-MPPDQPJWSA-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)
amoxicilloic acid (CHEBI:60912) has role allergen (CHEBI:50904)
amoxicilloic acid (CHEBI:60912) is a thiazolidinemonocarboxylic acid (CHEBI:48875)
amoxicilloic acid (CHEBI:60912) is conjugate acid of amoxicilloate (CHEBI:133943)
Incoming Relation(s)
amoxicilloate (CHEBI:133943) is conjugate base of amoxicilloic acid (CHEBI:60912)
IUPAC Name 
(2R,4S)-2-[(R)-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Registry NumbersSources
Reaxys:5648314Reaxys
Citations