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CHEBI:187139 - Homolithocholic acid

Default Structure
ChEBI IDCHEBI:187139
ChEBI NameHomolithocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O3
Net Charge0
Average Mass390.608
Monoisotopic Mass390.31340
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C25H42O3/c1-16(5-4-6-23(27)28)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,4-15H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
InChIKeyKIRMEPQLDNGRBP-ULCLHEGSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Homolithocholic acid (CHEBI:187139) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name 
(5R)-5-[(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]hexanoic acid
Manual XrefsDatabases
113385559ChemSpider
LMST04070035LIPID MAPS