Metabolomics Structure Database

 
MW REGNO: 43740
Common Name:Ferulic acid 4-sulfate
Systematic Name:3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
RefMet Name:Ferulic acid 4-sulfate
Synonyms: [PubChem Synonyms]
Exact Mass:
274.0147 (neutral)    Calculate m/z:
Formula:C10H10O7S
InChIKey:PZPATWACAAOHTJ-HWKANZROSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:Coumaric acids and derivatives [C0000059]
SMILES:COc1cc(ccc1OS(O)(=O)=O)C=CC(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6305574
HMDB ID:HMDB0029200
Chemspider ID:4878542

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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