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CHEBI:172978 - 16beta,20S-dihydroxy-5-alpha-cholestan-3-one

ChEBI IDCHEBI:172978
ChEBI Name16beta,20S-dihydroxy-5-alpha-cholestan-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@H](O)[C@]4([H])[C@@](C)(O)CCCC(C)C)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C27H46O3/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/h17-18,20-24,29-30H,6-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyJTNSBTTTXGDDMP-RXROTWSNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
16beta,20S-dihydroxy-5-alpha-cholestan-3-one (CHEBI:172978) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
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