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CHEBI:186879 - Dinordeoxycholic acid

ChEBI IDCHEBI:186879
ChEBI NameDinordeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O4
Net Charge0
Average Mass364.526
Monoisotopic Mass364.26136
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C22H36O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13+,14+,15-,16+,17-,18-,19-,21-,22+/m0/s1
InChIKeyMULSOMSXPSGJAM-SRNHMFRHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Dinordeoxycholic acid (CHEBI:186879) is a cholanoid (CHEBI:36078)
IUPAC Name 
(2S)-2-[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-3,12-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
LMST04050006LIPID MAPS
113385541ChemSpider