Metabolomics Structure Database

 
MW REGNO: 67028
Common Name:Pyrraline
Systematic Name:5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
RefMet Name:Pyrraline
Synonyms:2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid; 2-Fhmpn; 2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine; 2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid; 5-(hydroxymethyl)pyrrole-2-carboxaldehyde [PubChem Synonyms]
Exact Mass:
125.0477 (neutral)    Calculate m/z:
Formula:C6H7NO2
InChIKey:SRPREECLSOIPNK-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Aryl-aldehydes [C0003213]
SMILES:c1cc(CO)[nH]c1C=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:12416228
CHEBI ID:604731
HMDB ID:HMDB0246729
Plant Metabolite Hub(Pmhub):MS000232746

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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