Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37056
Common Name:	Epinephrine
Systematic Name:	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
RefMet Name:	Epinephrine
Synonyms:	Adrenaline; R-adrenaline; L-epinephrine; 4,5-beta-trihydroxy-N-methylphenethylamine; (-)-Adrenaline [PubChem Synonyms]
Exact Mass:	183.0895 (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:	C9H13NO3
InChIKey:	UCTWMZQNUQWSLP-VIFPVBQESA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catechols [C0000135]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CNC[C@@H](c1ccc(c(c1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5816
CHEBI ID:	28918
HMDB ID:	HMDB0000068
KEGG ID:	C00788
Chemspider ID:	5611
METLIN ID:	5127
BMRB ID:	bmse000316
MetaCyc ID:	L-EPINEPHRINE
NP-MRD ID(NMR):	NP0000300
EPA CompTox DB:	DTXCID20196651
Plant Metabolite Hub(Pmhub):	MS000000273

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