Metabolomics Structure Database

 
MW REGNO: 51721
Common Name:3D-3,5/4-trihydroxycyclohexane-1,2-dione
Systematic Name:(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione
Synonyms:3D-3,5/4-trihydroxycyclohexane-1,2-dione [PubChem Synonyms]
Exact Mass:
160.0372 (neutral)    Calculate m/z:
Formula:C6H8O5
InChIKey:SHFQRUVRUBHHRE-CJPQEGFPSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:Cyclitols and derivatives [C0002509]
SMILES:C1[C@H]([C@@H]([C@H](C(=O)C1=O)O)O)O
Studies:-

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External database links:

PubChem CID:24771766
CHEBI ID:28446

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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