Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70034
Common Name:	L-Metanephrine
Systematic Name:	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxy-phenol
RefMet Name:	L-Metanephrine
Synonyms:	AC1LELAW; NCGC00016546-01; CAS-881-95-8; C05588; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol [PubChem Synonyms]
Exact Mass:	197.1052 (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:	C10H15NO3
InChIKey:	JWJCTZKFYGDABJ-VIFPVBQESA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
SMILES:	CNC[C@@H](c1ccc(c(c1)OC)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	688084
CHEBI ID:	6270
HMDB ID:	HMDB0062493
KEGG ID:	C05588
Plant Metabolite Hub(Pmhub):	MS000000357

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	187.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.72 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	0.94
Molar Refractivity:	54.04
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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