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

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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 16beta,20S-dihydroxy-5-alpha-cholestan-3-one
ChEBI ID CHEBI:172978
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H46O3
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=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
InChIKey JTNSBTTTXGDDMP-RXROTWSNSA-N
SMILES O[C@@H]1[C@@]([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(CC2)[H])[H])(C1)[H])C)([C@@](O)(CCCC(C)C)C)[H]
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 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
Manual Xrefs Databases
8223218 ChemSpider
LMST01010308 LIPID MAPS
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