CHEBI:175481 - Abiraterone sulfate

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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 Abiraterone sulfate
ChEBI ID CHEBI:175481
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H31NO4S
Net Charge 0
Average Mass 429.580
Monoisotopic Mass 429.19738
InChI InChI=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
InChIKey LUQSJWRTYLGZJB-ZHVNYGEGSA-N
SMILES S(OC1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=CC4)C=5C=CC=NC5)C)[H])(CC2)[H])[H])(CC1)C)(O)(=O)=O
ChEBI Ontology
Outgoing 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 Xrefs Databases
58781810 ChemSpider
HMDB0060584 HMDB
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