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CHEBI:190406 - 7 alpha,26-Dihydroxy-4-cholesten-3-one

ChEBI IDCHEBI:190406
ChEBI Name7 alpha,26-Dihydroxy-4-cholesten-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILESCC(CO)CCC[C@@H](C)C1CCC2C3C(O)CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24?,25?,26+,27-/m1/s1
InChIKeyKVJVJJWIEXCECB-JJLNGHIPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS4522) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
7 alpha,26-Dihydroxy-4-cholesten-3-one (CHEBI:190406) is a cholanoid (CHEBI:36078)
IUPAC Name 
(7R,10R,13R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
HMDB0012459HMDB
C17336KEGG COMPOUND