Metabolomics Structure Database

 
MW REGNO: 36246
Common Name:Isolithocholic acid
Systematic Name:3beta-hydroxy-5beta-cholan-24-oic acid
RefMet Name:Isolithocholic acid
Synonyms:Iso-LCA; IsoLCA [PubChem Synonyms]
Exact Mass:
376.2977 (neutral)    Calculate m/z:
Formula:C24H40O3
InChIKey:SMEROWZSTRWXGI-WFVDQZAMSA-N
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
SMILES:C[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
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:164853
LIPID MAPS ID:LMST04010004
CHEBI ID:81253
HMDB ID:HMDB0000717
KEGG ID:C17658
Chemspider ID:144522
METLIN ID:5685

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 398.05 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 5.79  
Molar Refractivity: 107.77  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 23  

References

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

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