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CHEBI:185845 - Deacetylspironolactone

ChEBI IDCHEBI:185845
ChEBI NameDeacetylspironolactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O3S
Net Charge0
Average Mass374.546
Monoisotopic Mass374.19157
SMILES[H][C@]12CC[C@]3(C)[C@]4(CCC(=O)O4)CC[C@@]3([H])[C@]1([H])[C@H](S)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
InChIKeyNZCDWYJROUPYPT-NYTLBARGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Deacetylspironolactone (CHEBI:185845) is a steroid lactone (CHEBI:26766)
IUPAC Name 
(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-sulanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Manual XrefsDatabases
106700ChemSpider
Registry NumbersSources
CAS:38753-76-3ChemIDplus