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CHEBI:193424 - Dihomocholic acid

ChEBI IDCHEBI:193424
ChEBI NameDihomocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O5
Net Charge0
Average Mass436.633
Monoisotopic Mass436.31887
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H44O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyMLGBVVWQFBWIGT-HZAMXZRMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
Dihomocholic acid (CHEBI:193424) is a 7-hydroxy steroid (CHEBI:36844)
IUPAC Name 
(6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Manual XrefsDatabases
113385487ChemSpider
LMST04020030LIPID MAPS