Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37141
Common Name:	Norepinephrine
Systematic Name:	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
RefMet Name:	Norepinephrine
Synonyms:	[PubChem Synonyms]
Exact Mass:	169.0739 (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:	C8H11NO3
InChIKey:	SFLSHLFXELFNJZ-QMMMGPOBSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Benzenediols
ClassyFire direct parent:	Catechols
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1[C@H](CN)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:	439260
CHEBI ID:	18357
HMDB ID:	HMDB0000216
KEGG ID:	C00547
Chemspider ID:	388394
METLIN ID:	5226
BMRB ID:	bmse000404
MetaCyc ID:	NOREPINEPHRINE
NP-MRD ID(NMR):	NP0000446
EPA CompTox DB:	DTXCID50197232
Plant Metabolite Hub(Pmhub):	MS000000279
PhytoHub ID:	PHUB000779

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.