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CHEBI:188001 - 3alpha,7alpha-Dihydroxy-22-oxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:188001
ChEBI Name3alpha,7alpha-Dihydroxy-22-oxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C(=O)CC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,20+,22-,23-,24+/m0/s1
InChIKeyOAJVQGBCWPOQGC-QRLOVJHUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha-Dihydroxy-22-oxo-5beta-cholan-24-oic Acid (CHEBI:188001) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4S)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopentanoic acid
Manual XrefsDatabases
LMST04010439LIPID MAPS
4447268ChemSpider