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CHEBI:185262 - alpha-Allocortolone

ChEBI IDCHEBI:185262
ChEBI Namealpha-Allocortolone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O5
Net Charge0
Average Mass366.498
Monoisotopic Mass366.24062
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)([C@@H](O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13+,14-,15-,17-,18+,19-,20-,21-/m0/s1
InChIKeyJXCOSKURGJMQSG-NGNMYJGKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
alpha-Allocortolone (CHEBI:185262) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(3R,5S,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Manual XrefsDatabases
95601206ChemSpider