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CHEBI:166811 - Cholestan-6-oxo-3,5-diol

ChEBI IDCHEBI:166811
ChEBI NameCholestan-6-oxo-3,5-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
SMILES[H][C@@]12CC(=O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1
InChIKeySJZZRXMQSAXCFD-ZCBMJONGSA-N
ChEBI Ontology
Outgoing Relation(s)
Cholestan-6-oxo-3,5-diol (CHEBI:166811) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
140228ChemSpider
Registry NumbersSources
CAS:13027-33-3ChemIDplus