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CHEBI:185069 - 7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid

ChEBI IDCHEBI:185069
ChEBI Name7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O5
Net Charge0
Average Mass402.531
Monoisotopic Mass402.24062
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyQKYFOPPSEWXMGR-DFQOQHGMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
7alpha,12alpha-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid (CHEBI:185069) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010244LIPID MAPS
4447087ChemSpider