CHEBI:184935 - beta-Allocortolone

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name beta-Allocortolone
ChEBI ID CHEBI:184935
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H34O5
Net Charge 0
Average Mass 366.498
Monoisotopic Mass 366.24062
InChI InChI=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
InChIKey JXCOSKURGJMQSG-IRSDPSERSA-N
SMILES O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C(=O)C2)[H])[H])(CC1)[H])C)[C@H](O)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing beta-Allocortolone (CHEBI:184935) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name
(3R,5S,8S,9S,10S,13S,14S,17R)-17-[(1R)-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 Xref Database
113385452 ChemSpider
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