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CHEBI:63837 - pregn-5-ene-3,20-dione

Default Structure
ChEBI IDCHEBI:63837
ChEBI Namepregn-5-ene-3,20-dione
Stars
DefinitionA C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20.
Last Modified24 October 2018
SubmitterSteve
DownloadsMolfile
FormulaC21H30O2
Net Charge0
Average Mass314.469
Monoisotopic Mass314.22458
SMILES[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
InChIInChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChIKeyMNRHZPCIEGLWGK-LEKSSAKUSA-N
ChEBI Ontology
Outgoing Relation(s)
pregn-5-ene-3,20-dione (CHEBI:63837) has parent hydride pregnane (CHEBI:8386)
pregn-5-ene-3,20-dione (CHEBI:63837) is a 20-oxo steroid (CHEBI:36885)
pregn-5-ene-3,20-dione (CHEBI:63837) is a 3-oxo-Δ5-steroid (CHEBI:47907)
pregn-5-ene-3,20-dione (CHEBI:63837) is a C21-steroid (CHEBI:61313)
IUPAC Name 
pregn-5-ene-3,20-dione
Synonym  Source
5-pregnene-3,20-dioneChEBI
UniProt Name  Source
pregn-5-ene-3,20-dioneUniProt
Registry NumbersSources
Reaxys:3102499Reaxys
CAS:1236-09-5ChemIDplus