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CHEBI:166771 - 11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid

ChEBI IDCHEBI:166771
ChEBI Name11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O5
Net Charge0
Average Mass360.450
Monoisotopic Mass360.19367
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1([H])[C@@H](C(=O)CC(=O)O)CC[C@@]21[H]
InChIInChI=1S/C21H28O5/c1-21-7-6-12(22)8-11(21)2-3-15-13-4-5-14(17(23)10-19(25)26)16(13)9-18(24)20(15)21/h8,13-16,18,20,24H,2-7,9-10H2,1H3,(H,25,26)/t13-,14-,15-,16-,18-,20+,21-/m0/s1
InChIKeyYUHQGWNBGRRLRG-ZIKYFWMFSA-N
ChEBI Ontology
Outgoing Relation(s)
11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid (CHEBI:166771) is a 20-oxo steroid (CHEBI:36885)
IUPAC Name 
3-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoic acid
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