CHEBI:186211 - N-Oxide abiraterone sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name N-Oxide abiraterone sulfate
ChEBI ID CHEBI:186211
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H31NO5S
Net Charge 0
Average Mass 445.570
Monoisotopic Mass 445.19229
InChI InChI=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
InChIKey AEEMBGRHVQPUBV-VJLLXTKPSA-N
SMILES S(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=CC4)C5=C[N+]([O-])=CC=C5)C)[H])(CC2)[H])[H])(CC1)C)(O)(=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
52083976 ChemSpider
View more database links