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CHEBI:186631 - 6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid

ChEBI IDCHEBI:186631
ChEBI Name6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,20-,21+,23-,24-/m1/s1
InChIKeyNPSKJGGJEGVABO-PVWAIWJUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
6beta,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid (CHEBI:186631) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(6R,8R,9S,10R,12S,13R,14S,17R)-6,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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