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CHEBI:188424 - 2beta,3beta-Dihydroxy-6-oxo-5alpha-cholan-24-oic Acid

ChEBI IDCHEBI:188424
ChEBI Name2beta,3beta-Dihydroxy-6-oxo-5alpha-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12CC(=O)[C@@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H38O5/c1-13(4-7-22(28)29)15-5-6-16-14-10-19(25)18-11-20(26)21(27)12-24(18,3)17(14)8-9-23(15,16)2/h13-18,20-21,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,20-,21+,23-,24-/m1/s1
InChIKeyJHRTZPAZZAJUCF-UKQTYHSRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) blood serum (BTO:0000133) MetaboLights (MTBLS3886)
ChEBI Ontology
Outgoing Relation(s)
2beta,3beta-Dihydroxy-6-oxo-5alpha-cholan-24-oic Acid (CHEBI:188424) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(2S,3R,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010172LIPID MAPS
4447030ChemSpider