Metabolomics Structure Database

 
MW REGNO: 36514
Common Name:3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid
Systematic Name:3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid
RefMet Name:3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
422.2668 (neutral)    Calculate m/z:
Formula:C24H38O6
InChIKey:LZWRAFYETDCSJK-RWRBFAGBSA-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]
SMILES:C[C@@H](CCC(O)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1[C@H](O)C3=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5284027
LIPID MAPS ID:LMST04010274
CHEBI ID:166711

Calculated physicochemical properties (?):

Heavy Atoms: 30  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 421.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 115.06 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 6  
logP: 3.49  
Molar Refractivity: 111.96  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 22  

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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