RefMet Compound Details

RefMet IDRM0128365
MW structure36246 (View MW Metabolite Database details)
RefMet nameIsolithocholic acid
Systematic name3beta-Hydroxy-5beta-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
InChIInChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,
26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySMEROWZSTRWXGI-WFVDQZAMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID164853
ChEBI ID81253
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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