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CHEBI:230321 - Pregnan-20-one

ChEBI IDCHEBI:230321
ChEBI NamePregnan-20-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O
Net Charge0
Average Mass302.502
Monoisotopic Mass302.26097
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h15-19H,4-13H2,1-3H3/t15?,16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyRSRDWHPVTMQUGZ-OZIWPBGVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Pregnan-20-one (CHEBI:230321) has parent hydride pregnane (CHEBI:8386)
Pregnan-20-one (CHEBI:230321) is a steroid (CHEBI:35341)
IUPAC Name 
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Manual XrefsDatabases
148204ChemSpider