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CHEBI:186829 - Dihomodeoxycholic acid

Default Structure
ChEBI IDCHEBI:186829
ChEBI NameDihomodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H44O4
Net Charge0
Average Mass420.634
Monoisotopic Mass420.32396
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[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/C26H44O4/c1-16(6-4-5-7-24(29)30)20-10-11-21-19-9-8-17-14-18(27)12-13-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyWSSHLCNFCRBCOA-VAYUFCLWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Dihomodeoxycholic acid (CHEBI:186829) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name 
(6R)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]heptanoic acid
Manual XrefsDatabases
113385488ChemSpider
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