EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:177627 - Resocortol butyrate

ChEBI IDCHEBI:177627
ChEBI NameResocortol butyrate
Stars
Last Modified27 September 2021
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O5
Net Charge0
Average Mass430.585
Monoisotopic Mass430.27192
SMILES[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
InChIKeyNYLJGSLNIOEAHY-FZNHGJLXSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Resocortol butyrate (CHEBI:177627) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Manual XrefsDatabases
16736761ChemSpider
D05719KEGG DRUG
Registry NumbersSources
CAS:76738-96-0ChemIDplus