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CHEBI:89213 - 18-oxocortisol

ChEBI IDCHEBI:89213
ChEBI Name18-oxocortisol
Stars
DefinitionA steroid aldehyde that is cortisol carrying a formyl group at position 18.
Last Modified30 March 2023
DownloadsMolfile
FormulaC21H28O6
Net Charge0
Average Mass376.449
Monoisotopic Mass376.18859
SMILES[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C=O)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1
InChIKeyXUQWWIFROYJHCU-UKSDXMLSSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood (UBERON:0000178) PubMed (8038908)
Urine (NCIT:C13283) PubMed (2539538)
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)
18-oxocortisol (CHEBI:89213) has functional parent cortisol (CHEBI:17650)
18-oxocortisol (CHEBI:89213) has parent hydride pregnane (CHEBI:8386)
18-oxocortisol (CHEBI:89213) has role human urinary metabolite (CHEBI:84087)
18-oxocortisol (CHEBI:89213) is a 11β-hydroxy steroid (CHEBI:35346)
18-oxocortisol (CHEBI:89213) is a 17α-hydroxy-C21-steroid (CHEBI:138141)
18-oxocortisol (CHEBI:89213) is a 20-oxo steroid (CHEBI:36885)
18-oxocortisol (CHEBI:89213) is a 21-hydroxy steroid (CHEBI:35344)
18-oxocortisol (CHEBI:89213) is a 3-oxo-Δ4 steroid (CHEBI:47909)
18-oxocortisol (CHEBI:89213) is a glucocorticoid (CHEBI:24261)
18-oxocortisol (CHEBI:89213) is a mineralocorticoid (CHEBI:25354)
18-oxocortisol (CHEBI:89213) is a primary α-hydroxy ketone (CHEBI:139590)
18-oxocortisol (CHEBI:89213) is a steroid aldehyde (CHEBI:131565)
18-oxocortisol (CHEBI:89213) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
11β,17,21-trihydroxy-3,20-dioxopregn-4-en-18-al
Synonyms  Source
(11β)-11,17,21-trihydroxy-3,20-dioxopregn-4-en-18-alChEBI
(11β,17α)-11,17,18,21-tetrahydroxypregn-4-ene-3,20-dione-18-alChEBI
4-pregnene-11β,17α,21-triol-3,20-dione-18-alLIPID MAPS
18-oxo-cortisolLIPID MAPS
UniProt Name  Source
18-oxocortisolUniProt
Manual XrefsDatabases
HMDB0000332HMDB
FDB021957FooDB
LMST02030296LIPID MAPS
Registry NumbersSources
CAS:2410-60-8ChEMBL
Citations