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CHEBI:186077 - Homochenodeoxycholic acid

ChEBI IDCHEBI:186077
ChEBI NameHomochenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O4
Net Charge0
Average Mass406.607
Monoisotopic Mass406.30831
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKeyZKKGBMOMGYRROF-IFJDUOSNSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Homochenodeoxycholic acid (CHEBI:186077) is a 7-hydroxy steroid (CHEBI:36844)
IUPAC Name 
(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]hexanoic acid
Manual XrefsDatabases
LMST04070032LIPID MAPS
157850ChemSpider
Registry NumbersSources
CAS:38636-78-1ChemIDplus