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CHEBI:175481 - Abiraterone sulfate

ChEBI IDCHEBI:175481
ChEBI NameAbiraterone sulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31NO4S
Net Charge0
Average Mass429.582
Monoisotopic Mass429.19738
SMILES[H][C@@]12CC=C3CC(OS(=O)(=O)O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(c3cccnc3)=CC[C@@]21[H]
InChIInChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1
InChIKeyLUQSJWRTYLGZJB-ZHVNYGEGSA-N
ChEBI Ontology
Outgoing Relation(s)
Abiraterone sulfate (CHEBI:175481) is a steroid sulfate (CHEBI:16158)
IUPAC Name 
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulate
Manual XrefsDatabases
HMDB0060584HMDB
58781810ChemSpider