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CHEBI:81256 - isodeoxycholic acid

Default Structure
ChEBI IDCHEBI:81256
ChEBI Nameisodeoxycholic acid
Stars
Last Modified23 October 2015
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@@]12CCCC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyZHCAAZIHTDCFJX-QLEQUTGBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) faeces (UBERON:0001988) PubMed (24284963)
ChEBI Ontology
Outgoing Relation(s)
isodeoxycholic acid (CHEBI:81256) is a cholanoid (CHEBI:36078)
Synonyms  Source
3-Deoxycholic acidHMDB
(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acidHMDB
7a,12a-Dihydroxy-5b-Cholan-24-oateHMDB
7a,12a-Dihydroxy-5b-Cholan-24-oic acidHMDB
7a,12a-Dihydroxy-5b-cholanic acidHMDB
7a,12a-Dihydroxy-5b-cholanoateHMDB
Manual XrefsDatabases
C17661KEGG COMPOUND
HMDB0002536HMDB
Registry NumbersSources
CAS:566-17-6KEGG COMPOUND
Citations