RefMet Compound Details

RefMet IDRM0135813
MW structure36347 (View MW Metabolite Database details)
RefMet nameDehydrocholic acid   Species distribution   Sample source distribution
Systematic name3,7,12-Trioxo-5beta-cholan-24-oic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 24:4;O5 View other entries in RefMet with this sum composition
Exact mass402.240626 (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
FormulaC24H34O5View other entries in RefMet with this formula
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12
H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyOHXPGWPVLFPUSM-KLRNGDHRSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Pubchem CID6674
ChEBI ID31459
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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