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CHEBI:186189 - 7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid

ChEBI IDCHEBI:186189
ChEBI Name7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILES[H][C@]1([C@H](C)CCCC(C)C(=O)O)CCC2C3C(O)CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C27H42O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h12,15-16,19-24,29-30H,5-11,13-14H2,1-4H3,(H,31,32)/t15-,16?,19-,20?,21?,22?,23+,24?,26+,27-/m1/s1
InChIKeyPEIQVFBLXUEBGA-DMHPXMEPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
7alpha,12alpha-dihydroxy-3-oxocholest-4-en-27-oic acid (CHEBI:186189) is a cholanoid (CHEBI:36078)
IUPAC Name 
(6R)-6-[(7R,10R,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Manual XrefsDatabases
24823401ChemSpider
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