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CHEBI:183917 - Fulvestrant 9-sulfone

ChEBI IDCHEBI:183917
ChEBI NameFulvestrant 9-sulfone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H47F5O4S
Net Charge0
Average Mass622.781
Monoisotopic Mass622.31152
SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]
InChIInChI=1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1
InChIKeyNQYWBGDKCPOMGL-LSVBPWPTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
Fulvestrant 9-sulfone (CHEBI:183917) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentaluoropentylsulonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Manual XrefsDatabases
8636979ChemSpider
Registry NumbersSources
CAS:98008-06-1ChemIDplus