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CHEBI:185195 - beta-Allocortol

ChEBI IDCHEBI:185195
ChEBI Namebeta-Allocortol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H36O5
Net Charge0
Average Mass368.514
Monoisotopic Mass368.25627
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)([C@H](O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C21H36O5/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/h12-18,22-26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyFFPUNPBUZDTHJI-MSCBHBOZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
beta-Allocortol (CHEBI:185195) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name 
(3R,5S,8S,9S,10S,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
Manual XrefsDatabases
113385451ChemSpider