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CHEBI:166743 - 3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one

ChEBI IDCHEBI:166743
ChEBI Name3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1
InChIKeyCEGKKENOGCRSLA-CPOXXCQMSA-N
ChEBI Ontology
Outgoing Relation(s)
3alpha,12alpha,25-Trihydroxy-5beta-cholestan-7-one (CHEBI:166743) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
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