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CHEBI:186792 - Avideoxycholic acid

ChEBI IDCHEBI:186792
ChEBI NameAvideoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])([C@H](C)CCC(=O)O)[C@H](O)C[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24+/m1/s1
InChIKeyCQAGQSQFSWKGEB-GFBORMLMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Avideoxycholic acid (CHEBI:186792) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5R,8R,9S,10S,13S,14S,16R,17R)-3,16-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]pentanoic acid
Manual XrefsDatabases
LMST04010447LIPID MAPS
113385479ChemSpider
C20867KEGG COMPOUND