Metabolomics Structure Database

 
MW REGNO: 72028
Common Name:Nordeoxycholic acid
Systematic Name:24-nor-3alpha,12alpha-dihydroxy-5beta-cholan-23-oic acid
RefMet Name:23-Nordeoxycholic acid
Synonyms:23-Nor-DCA; norDCA [PubChem Synonyms]
Exact Mass:
378.2770 (neutral)    Calculate m/z:
Formula:C23H38O4
InChIKey:PLRQOCVIINWCFA-AHFDLSHQSA-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]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
Studies:Available studies (via RefMet name)

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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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