CHEBI:187214 - Dinorchenodeoxycholic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Dinorchenodeoxycholic acid
ChEBI ID CHEBI:187214
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C22H36O4
Net Charge 0
Average Mass 364.526
Monoisotopic Mass 364.26136
InChI InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-19-17(7-9-22(15,16)3)21(2)8-6-14(23)10-13(21)11-18(19)24/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14+,15+,16-,17-,18+,19-,21-,22+/m0/s1
InChIKey WQUYUZJNAIWNRJ-JWWUQCTPSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@H](C)C(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
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 Dinorchenodeoxycholic acid (CHEBI:187214) is a cholanoid (CHEBI:36078)
IUPAC Name
(2S)-2-[(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]propanoic acid
Manual Xrefs Databases
23326067 ChemSpider
LMST04050007 LIPID MAPS
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