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CHEBI:31674 - cortisol 17-butyrate

ChEBI IDCHEBI:31674
ChEBI Namecortisol 17-butyrate
Stars
DefinitionCortisol esterified with butyric acid at the 17-hydroxy group.
Last Modified7 March 2019
DownloadsMolfile
FormulaC25H36O6
Net Charge0
Average Mass432.557
Monoisotopic Mass432.25119
SMILES[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
InChIKeyBMCQMVFGOVHVNG-TUFAYURCSA-N
Wikipedia
Roles Classification
Biological Role:
drug allergen  Any drug which causes the onset of an allergic reaction.
Applications:
drug allergen  Any drug which causes the onset of an allergic reaction.
dermatologic drug  A drug used to treat or prevent skin disorders or for the routine care of skin.
ChEBI Ontology
Outgoing Relation(s)
cortisol 17-butyrate (CHEBI:31674) has role dermatologic drug (CHEBI:50177)
cortisol 17-butyrate (CHEBI:31674) has role drug allergen (CHEBI:88188)
cortisol 17-butyrate (CHEBI:31674) is a butyrate ester (CHEBI:50477)
cortisol 17-butyrate (CHEBI:31674) is a cortisol ester (CHEBI:23396)
cortisol 17-butyrate (CHEBI:31674) is a primary α-hydroxy ketone (CHEBI:139590)
IUPAC Name 
11β,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate
Synonyms  Source
17-O-butyrylcortisolChEBI
Hydrocortisone butyrateKEGG DRUG
Hydrocortisone 17-butyrateChemIDplus
Hydrocortisone-17alpha-butyrateChemIDplus
H-17-BChEBI
11β,21-dihydroxy-17α-butyryloxy-4-pregnene-3,20-dioneChEBI
Manual XrefsDatabases
D01619KEGG DRUG
DB00741DrugBank
Hydrocortisone-17-ButyrateWikipedia
3959DrugCentral
Registry NumbersSources
Reaxys:3634702Reaxys
CAS:13609-67-1KEGG DRUG
CAS:13609-67-1ChemIDplus
Citations