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CHEBI:183590 - 3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:183590
ChEBI Name3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@]12CC(=O)[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)C(=O)C[C@@H](O)C2
InChIInChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKeyIVUZTHWHICWXQP-XLHJKXGJSA-N
Species of MetaboliteComponentSourceComments
Ganoderma lucidum (ncbitaxon:5315)
primordium (BTO:0001886) MetaboLights (MTBLS3577)
fruit body (BTO:0000487) MetaboLights (MTBLS3577)
ChEBI Ontology
Outgoing Relation(s)
3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid (CHEBI:183590) is a steroid (CHEBI:35341)
IUPAC Name 
(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447117ChemSpider
LMST04010276LIPID MAPS