RefMet Compound Details

RefMet IDRM0135811
MW structure36327 (View MW Metabolite Database details)
RefMet nameIsocholic acid
Systematic name3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@@H](C[C@H]1C[C@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass408.287575 (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
FormulaC24H40O5View other entries in RefMet with this formula
InChI
InChIKeyBHQCQFFYRZLCQQ-UXWVVXDJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID5283870
ChEBI ID88105
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