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CHEBI:16473 - cortisol 21-sulfate

ChEBI IDCHEBI:16473
ChEBI Namecortisol 21-sulfate
Stars
DefinitionA steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid.
Secondary ChEBI IDsCHEBI:3895, CHEBI:14025, CHEBI:23395
Last Modified7 February 2018
DownloadsMolfile
FormulaC21H30O8S
Net Charge0
Average Mass442.530
Monoisotopic Mass442.16614
SMILES[H][C@@]12CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyJOVLCJDINAUYJW-VWUMJDOOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (8650705)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
cortisol 21-sulfate (CHEBI:16473) has role human metabolite (CHEBI:77746)
cortisol 21-sulfate (CHEBI:16473) is a 11β-hydroxy steroid (CHEBI:35346)
cortisol 21-sulfate (CHEBI:16473) is a 17α-hydroxy steroid (CHEBI:35342)
cortisol 21-sulfate (CHEBI:16473) is a 20-oxo steroid (CHEBI:36885)
cortisol 21-sulfate (CHEBI:16473) is a 3-oxo-Δ4 steroid (CHEBI:47909)
cortisol 21-sulfate (CHEBI:16473) is a cortisol ester (CHEBI:23396)
cortisol 21-sulfate (CHEBI:16473) is a steroid sulfate (CHEBI:16158)
cortisol 21-sulfate (CHEBI:16473) is a tertiary α-hydroxy ketone (CHEBI:139592)
cortisol 21-sulfate (CHEBI:16473) is conjugate acid of cortisol 21-sulfate(1−) (CHEBI:57782)
Incoming Relation(s)
cortisol 21-sulfate(1−) (CHEBI:57782) is conjugate base of cortisol 21-sulfate (CHEBI:16473)
IUPAC Name 
11β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
Synonyms  Source
Cortisol 21-sulfateKEGG COMPOUND
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dioneChemIDplus
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfateChemIDplus
Cortisol-21-sulfateChemIDplus
Manual XrefsDatabases
C02822KEGG COMPOUND
Registry NumbersSources
Reaxys:2404797Reaxys
CAS:1253-43-6ChemIDplus
CAS:1253-43-6KEGG COMPOUND
Citations