Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(CO)[nH]c1C=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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