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CHEBI:173139 - 3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid

ChEBI IDCHEBI:173139
ChEBI Name3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@]12CC[C@]3([H])C(=C(O)C(=O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H36O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,25,28H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,23+,24-/m1/s1
InChIKeyVDDZGGYYASHXNZ-AVOREMQFSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
ChEBI Ontology
Outgoing Relation(s)
3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid (CHEBI:173139) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010336LIPID MAPS
4447171ChemSpider