CHEBI:187627 - 3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid

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ChEBI Name 3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid
ChEBI ID CHEBI:187627
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H38O5
Net Charge 0
Average Mass 406.563
Monoisotopic Mass 406.27192
InChI InChI=1S/C24H38O5/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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey RHCPKKNRWFXMAT-FLYGLDLKSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid (CHEBI:187627) is a cholanoid (CHEBI:36078)
IUPAC Name
(4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
4447040 ChemSpider
LMST04010185 LIPID MAPS
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