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CHEBI:187214 - Dinorchenodeoxycholic acid

ChEBI IDCHEBI:187214
ChEBI NameDinorchenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O4
Net Charge0
Average Mass364.526
Monoisotopic Mass364.26136
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)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyWQUYUZJNAIWNRJ-JWWUQCTPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
LMST04050007LIPID MAPS
23326067ChemSpider