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CHEBI:180920 - Δ6-prednisolone

ChEBI IDCHEBI:180920
ChEBI NameΔ6-prednisolone
Stars
ASCII NameDelta(6)-prednisolone
DefinitionA glucocorticoid that is prednisolone in which a double bond is introduced at position 6. It is a metabolite of prednisolone found in human urine.
Last Modified19 October 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC21H26O5
Net Charge0
Average Mass358.434
Monoisotopic Mass358.17802
SMILES[H][C@@]12C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
InChIInChI=1S/C21H26O5/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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyWFFSJFFZKKRVOE-VWUMJDOOSA-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-prednisolone (CHEBI:180920) has functional parent prednisolone (CHEBI:8378)
Δ6-prednisolone (CHEBI:180920) has role human urinary metabolite (CHEBI:84087)
Δ6-prednisolone (CHEBI:180920) is a 11β-hydroxy steroid (CHEBI:35346)
Δ6-prednisolone (CHEBI:180920) is a 17α-hydroxy steroid (CHEBI:35342)
Δ6-prednisolone (CHEBI:180920) is a 20-oxo steroid (CHEBI:36885)
Δ6-prednisolone (CHEBI:180920) is a 21-hydroxy steroid (CHEBI:35344)
Δ6-prednisolone (CHEBI:180920) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
Δ6-prednisolone (CHEBI:180920) is a C21-steroid (CHEBI:61313)
Δ6-prednisolone (CHEBI:180920) is a glucocorticoid (CHEBI:24261)
Δ6-prednisolone (CHEBI:180920) is a primary α-hydroxy ketone (CHEBI:139590)
Δ6-prednisolone (CHEBI:180920) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
11β,17,21-trihydroxypregna-1,4,6-triene-3,20-dione
Synonyms  Source
6,7-dehydro-prednisoloneSUBMITTER
Δ6-PREDSUBMITTER
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,9a,9b,10,11,11a-decahydro-7H-cyclopenta[a]phenanthren-7-oneIUPAC
6-dehydro prednisoloneChEBI
delta6-prednisoloneChemIDplus
6,7-dehydroprednisoloneChemIDplus
Registry NumbersSources
CAS:2427-64-7ChemIDplus
Citations