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CHEBI:186211 - N-Oxide abiraterone sulfate

ChEBI IDCHEBI:186211
ChEBI NameN-Oxide abiraterone sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31NO5S
Net Charge0
Average Mass445.581
Monoisotopic Mass445.19229
SMILES[H][C@@]12CC=C3C[C@@H](OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(c3ccc[n+]([O-])c3)=CC[C@@]21[H]
InChIInChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKeyAEEMBGRHVQPUBV-VJLLXTKPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
N-Oxide abiraterone sulfate (CHEBI:186211) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
52083976ChemSpider