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CHEBI:186816 - 12alpha-Hydroxy-5beta-cholestan-3-one

ChEBI IDCHEBI:186816
ChEBI Name12alpha-Hydroxy-5beta-cholestan-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O2
Net Charge0
Average Mass402.663
Monoisotopic Mass402.34978
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKeyPYSPHEIDGAOOHX-YYHBMGPISA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
12alpha-Hydroxy-5beta-cholestan-3-one (CHEBI:186816) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
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LMST04030125LIPID MAPS
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