Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37197
Common Name:	Tyramine
Systematic Name:	4-(2-aminoethyl)phenol
RefMet Name:	Tyramine
Synonyms:	[PubChem Synonyms]
Exact Mass:	137.0841 (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:	C8H11NO
InChIKey:	DZGWFCGJZKJUFP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Phenethylamines [C0000186]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1CCN)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:	5610
CHEBI ID:	15760
HMDB ID:	HMDB0000306
KEGG ID:	C00483
Chemspider ID:	5408
METLIN ID:	60
BMRB ID:	bmse000891
MetaCyc ID:	TYRAMINE
NP-MRD ID(NMR):	NP0000398
EPA CompTox DB:	DTXCID0023874
Plant Metabolite Hub(Pmhub):	MS000001294
PhytoHub ID:	PHUB000788

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	135.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.25 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	1.18
Molar Refractivity:	41.36
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