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CHEBI:188205 - 3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid

ChEBI IDCHEBI:188205
ChEBI Name3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O5
Net Charge0
Average Mass404.547
Monoisotopic Mass404.25627
SMILES[H][C@]12CCC3=C4C(=O)C[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H36O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-15,17-18,20,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,17-,18+,20+,23+,24+/m1/s1
InChIKeyIQVARJFISHWEFV-BXZRHGNGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid (CHEBI:188205) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447190ChemSpider
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