Metabolomics Structure Database

 
MW REGNO: 72024
Common Name:Norcholic acid
Systematic Name:24-nor-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-23-oic acid
RefMet Name:Norcholic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
394.2719 (neutral)    Calculate m/z:
Formula:C23H38O5
InChIKey:SHUYNJFEXPRUGR-RTCCEZQESA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Bile acids and derivatives [ST04]
LIPID MAPS subclass:C23 bile acids, alcohols, and derivatives [ST0406]
SMILES:C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:158738
LIPID MAPS ID:LMST04060019
CHEBI ID:168310
HMDB ID:HMDB0255727

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 398.33 Å3 molecule-1  
Toplogical Polar Sufrace Area: 97.99 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 3.92  
Molar Refractivity: 106.96  
Fraction sp3 Carbons: 0.96  
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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