Metabolomics Structure Database

MW REGNO: 36291
Common Name:Isodeoxycholic acid
Systematic Name:7alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid
RefMet Name:Isodeoxycholic acid
Synonyms:Iso-DCA; IsoDCA [PubChem Synonyms]
Exact Mass:
392.2927 (neutral)    Calculate m/z:
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Bile acids and derivatives [ST04]
LIPID MAPS subclass:C24 bile acids, alcohols, and derivatives [ST0401]
Massbank MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:164672
CHEBI ID:81256
KEGG ID:C17661
Chemspider ID:144358
Plant Metabolite Hub(Pmhub):MS000025980

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 406.84 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 5.05  
Molar Refractivity: 109.67  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 23  


LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y