Metabolomics Structure Database

 
MW REGNO: 49909
Common Name:3-dehydroshikimate
Systematic Name:(4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid
RefMet Name:3-Dehydroshikimate
Synonyms:(4S,5R)-4,5-dihydroxy-3-keto-cyclohexene-1-carboxylic acid [PubChem Synonyms]
Exact Mass:
172.0372 (neutral)    Calculate m/z:
Formula:C7H8O5
InChIKey:SLWWJZMPHJJOPH-PHDIDXHHSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Cyclohexenones [C0004325]
SMILES:C1=C(C[C@H]([C@@H](C1=O)O)O)C(=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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