Metabolomics Structure Database

 
MW REGNO: 36815
Common Name:(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
Systematic Name:(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
Synonyms:(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid [PubChem Synonyms]
Exact Mass:
450.3345 (neutral)    Calculate m/z:
Formula:C27H46O5
InChIKey:CNWPIIOQKZNXBB-WBYPBBSPSA-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](CCC[C@@H](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:-

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Human Pathway links:

HMDB and KEGG 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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