Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37582
Common Name:	2-Hydroxyphenethylamine
Systematic Name:	2-amino-1-phenylethan-1-ol
RefMet Name:	2-Hydroxyphenethylamine
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:	ULSIYEODSMZIPX-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Aralkylamines [C0003899]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)C(CN)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1000
CHEBI ID:	16343
HMDB ID:	HMDB0001065
KEGG ID:	C02735
Chemspider ID:	975
METLIN ID:	59
BMRB ID:	bmse000307
MetaCyc ID:	PHENYLETHANOLAMINE
NP-MRD ID(NMR):	NP0000373
Plant Metabolite Hub(Pmhub):	MS000000101

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:	0.96
Molar Refractivity:	40.95
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

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