RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0128407
RefMet namealpha-Muricholic acid
Systematic name3alpha,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid
SynonymsPubChem Synonyms
Sum CompositionST 24:1;O5 View other entries in RefMet with this sum composition
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
Molecular descriptors
Molfile36308 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29
H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
InChIKeyDKPMWHFRUGMUKF-GDYCBZMLSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@@H]([C@H]3O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Distribution of alpha-Muricholic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting alpha-Muricholic acid
External Links
Pubchem CID5283852
LIPID MAPSLMST04010066
ChEBI ID81243
KEGG IDC17647
HMDB IDHMDB0000506
Spectral data for alpha-Muricholic acid standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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