Metabolomics Structure Database

 
MW REGNO: 201507
Common Name:alpha-CEHC sulfate
Systematic Name:3-(2,5,7,8-tetramethyl-6-sulfooxy-chroman-2-yl)propanoic acid
RefMet Name:alpha-CEHC sulfate
Synonyms: [PubChem Synonyms]
Exact Mass:
358.1086 (neutral)    Calculate m/z:
Formula:C16H22O7S
InChIKey:ZQMMTPNJGWUHCB-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives
ClassyFire class:Organic sulfuric acids and derivatives
ClassyFire subclass:Arylsulfates
ClassyFire direct parent:Arylsulfates
SMILES:Cc1c(C)c2c(CCC(C)(CCC(=O)O)O2)c(C)c1OS(=O)(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties:

No data available

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

  logo