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 [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catechols [C0000135]
MoNA 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)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	153.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.71 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	0.37
Molar Refractivity:	44.28
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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