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CHEBI:187452 - Dihomolithocholic acid

Default Structure
ChEBI IDCHEBI:187452
ChEBI NameDihomolithocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O3
Net Charge0
Average Mass404.635
Monoisotopic Mass404.32905
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyFFEXYSPMUAOYQN-GBURMNQMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Dihomolithocholic acid (CHEBI:187452) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name 
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
113385490ChemSpider
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