CHEBI:172977 - 20S-Hydroxy-5-alpha-cholestane-3,16-dione

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ChEBI Name 20S-Hydroxy-5-alpha-cholestane-3,16-dione
ChEBI ID CHEBI:172977
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H44O3
Net Charge 0
Average Mass 416.646
Monoisotopic Mass 416.32905
InChI InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-22,24,30H,6-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
InChIKey RJXRRUHNMZQRFL-LVXDJYSUSA-N
SMILES O[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])(CC1=O)[H])C)[H])(CCCC(C)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in brain (BTO:0000142). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 20S-Hydroxy-5-alpha-cholestane-3,16-dione (CHEBI:172977) is a cholestanoid (CHEBI:50401)
IUPAC Name
(5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
Manual Xrefs Databases
8154917 ChemSpider
LMST01010307 LIPID MAPS
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