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CHEBI:90191 - raloxifene(1+)

ChEBI IDCHEBI:90191
ChEBI Nameraloxifene(1+)
Stars
DefinitionAn ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3.
Last Modified15 May 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC28H28NO4S
Net Charge+1
Average Mass474.602
Monoisotopic Mass474.17336
SMILESO=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1
InChIKeyGZUITABIAKMVPG-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
raloxifene(1+) (CHEBI:90191) is a ammonium ion derivative (CHEBI:35274)
raloxifene(1+) (CHEBI:90191) is conjugate acid of raloxifene (CHEBI:8772)
Incoming Relation(s)
raloxifene hydrochloride (CHEBI:50740) has part raloxifene(1+) (CHEBI:90191)
raloxifene (CHEBI:8772) is conjugate base of raloxifene(1+) (CHEBI:90191)
IUPAC Name 
1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium