CHEBI:185195 - beta-Allocortol

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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-Allocortol
ChEBI ID CHEBI:185195
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H36O5
Net Charge 0
Average Mass 368.514
Monoisotopic Mass 368.25627
InChI InChI=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
InChIKey FFPUNPBUZDTHJI-MSCBHBOZSA-N
SMILES O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)([C@@H](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-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 Xref Database
113385451 ChemSpider
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