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CHEBI:187421 - Dinorhyodeoxycholic acid

Default Structure
ChEBI IDCHEBI:187421
ChEBI NameDinorhyodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O4
Net Charge0
Average Mass364.526
Monoisotopic Mass364.26136
SMILES[H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)C(=O)O
InChIInChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-14-11-19(24)18-10-13(23)6-8-22(18,3)17(14)7-9-21(15,16)2/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13+,14-,15+,16-,17-,18-,19-,21+,22+/m0/s1
InChIKeyIXDBAXFCCXETKU-NXTSJFIDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Dinorhyodeoxycholic acid (CHEBI:187421) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2S)-2-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-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
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