Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37060
Common Name:	Dopamine
Systematic Name:	4-(2-aminoethyl)benzene-1,2-diol
RefMet Name:	Dopamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	153.0790 (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:	C8H11NO2
InChIKey:	VYFYYTLLBUKUHU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catecholamines and derivatives [C0000182]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1CCN)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:	681
CHEBI ID:	18243
HMDB ID:	HMDB0000073
KEGG ID:	C03758
Chemspider ID:	661
METLIN ID:	64
BMRB ID:	bmse000933
MetaCyc ID:	DOPAMINE
NP-MRD ID(NMR):	NP0001334
EPA CompTox DB:	DTXCID602420
Plant Metabolite Hub(Pmhub):	MS000000004

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	144.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.48 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	0.88
Molar Refractivity:	43.02
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