RefMet Compound Details

MW structure36248 (View MW Metabolite Database details)
RefMet nameIsoallolithocholic acid
Systematic name3beta-Hydroxy-5alpha-cholan-24-oic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 24:1;O3 View other entries in RefMet with this sum composition
Exact mass376.297745 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC24H40O3View other entries in RefMet with this formula
InChIKeySMEROWZSTRWXGI-XBESLWPFSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID94228
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)