Metabolomics Structure Database

 
MW REGNO: 36683
Common Name:Coprocholic acid
Systematic Name:3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
RefMet Name:Coprocholic acid
Synonyms:3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate [PubChem Synonyms]
Exact Mass:
450.3345 (neutral)    Calculate m/z:
Formula:C27H46O5
InChIKey:CNWPIIOQKZNXBB-VCVMUKOKSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Bile acids and derivatives [ST04]
LIPID MAPS subclass:C27 bile acids, alcohols, and derivatives [ST0403]
SMILES:C[C@H](CCCC(C)C(=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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Human Pathway links:

REACTOME pathways containing this metabolite

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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