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CHEBI:190350 - 7alpha,25-Dihydroxy-5beta-cholestan-3-one

ChEBI IDCHEBI:190350
ChEBI Name7alpha,25-Dihydroxy-5beta-cholestan-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)(C)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-18,20-24,29-30H,6-16H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKeyRZGBUYPXUNUTNL-PJRINEHDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) intestinal content (NCIT:C189653) MetaboLights (MTBLS4101) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
7alpha,25-Dihydroxy-5beta-cholestan-3-one (CHEBI:190350) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-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 XrefsDatabases
4447354ChemSpider
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