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CHEBI:83481 - ritalinic acid

ChEBI IDCHEBI:83481
ChEBI Nameritalinic acid
Stars
DefinitionA monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate.
Last Modified11 November 2014
DownloadsMolfile
FormulaC13H17NO2
Net Charge0
Average Mass219.284
Monoisotopic Mass219.12593
SMILESO=C(O)C(c1ccccc1)C1CCCCN1
InChIInChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
InChIKeyINGSNVSERUZOAK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
ritalinic acid (CHEBI:83481) has role drug metabolite (CHEBI:49103)
ritalinic acid (CHEBI:83481) has role marine xenobiotic metabolite (CHEBI:83399)
ritalinic acid (CHEBI:83481) is a monocarboxylic acid (CHEBI:25384)
ritalinic acid (CHEBI:83481) is a piperidines (CHEBI:26151)
IUPAC Name 
phenyl(piperidin-2-yl)acetic acid
Synonym  Source
α-phenyl-2-piperidineacetic acidChemIDplus
Registry NumbersSources
Reaxys:86213Reaxys
CAS:19395-41-6ChemIDplus
Citations