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CHEBI:31674 - cortisol 17-butyrate

Default Structure
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:
dermatologic drug  A drug used to treat or prevent skin disorders or for the routine care of skin.
drug allergen  Any drug which causes the onset of an allergic reaction.
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
11β,21-dihydroxy-17α-butyryloxy-4-pregnene-3,20-dioneChEBI
17-O-butyrylcortisolChEBI
H-17-BChEBI
Hydrocortisone-17alpha-butyrateChemIDplus
Hydrocortisone 17-butyrateChemIDplus
Hydrocortisone butyrateKEGG DRUG
Manual XrefsDatabases
3959DrugCentral
D01619KEGG DRUG
DB00741DrugBank
Hydrocortisone-17-ButyrateWikipedia
Registry NumbersSources
Reaxys:3634702Reaxys
CAS:13609-67-1KEGG DRUG
CAS:13609-67-1ChemIDplus
Citations