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CHEBI:187436 - Homodeoxycholic acid

ChEBI IDCHEBI:187436
ChEBI NameHomodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O5
Net Charge0
Average Mass420.590
Monoisotopic Mass420.28757
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)C(=O)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1
InChIKeyNTGHGWPWDFOUIA-SVBWUSGOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Homodeoxycholic acid (CHEBI:187436) is a cholanoid (CHEBI:36078)
IUPAC Name 
(5S)-5-[(3R,5R,8R,9S,10S,12S,13S,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]-4-oxohexanoic acid
Manual XrefsDatabases
113385557ChemSpider
LMST04070031LIPID MAPS