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CHEBI:180928 - Δ6-prednisone

ChEBI IDCHEBI:180928
ChEBI NameΔ6-prednisone
Stars
ASCII NameDelta(6)-prednisone
DefinitionA glucocorticoid that is prednisone in which a double bond is introduced at position 6. It is a metabolite of prednisone found in human urine.
Last Modified19 October 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC21H24O5
Net Charge0
Average Mass356.418
Monoisotopic Mass356.16237
SMILES[H][C@@]12C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
InChIInChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKeyGEGKXSCVRMKKIM-ZPOLXVRWSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (25800201)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
ChEBI Ontology
Outgoing Relation(s)
Δ6-prednisone (CHEBI:180928) has functional parent prednisone (CHEBI:8382)
Δ6-prednisone (CHEBI:180928) has role human urinary metabolite (CHEBI:84087)
Δ6-prednisone (CHEBI:180928) is a 11-oxo steroid (CHEBI:47787)
Δ6-prednisone (CHEBI:180928) is a 17α-hydroxy steroid (CHEBI:35342)
Δ6-prednisone (CHEBI:180928) is a 20-oxo steroid (CHEBI:36885)
Δ6-prednisone (CHEBI:180928) is a 21-hydroxy steroid (CHEBI:35344)
Δ6-prednisone (CHEBI:180928) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
Δ6-prednisone (CHEBI:180928) is a C21-steroid (CHEBI:61313)
Δ6-prednisone (CHEBI:180928) is a glucocorticoid (CHEBI:24261)
Δ6-prednisone (CHEBI:180928) is a primary α-hydroxy ketone (CHEBI:139590)
Δ6-prednisone (CHEBI:180928) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
17,21-dihydroxypregna-1,4,6-triene-3,11,20-trione
Synonym  Source
(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(hydroxyacetyl)-9a,11a-dimethyl-2,3,3a,3b,9a,9b,11,11a-octahydro-1H-cyclopenta[a]phenanthrene-7,10-dioneIUPAC
Citations