Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38459
Common Name:	6-Hydroxymelatonin
Systematic Name:	N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
RefMet Name:	6-Hydroxymelatonin
Synonyms:	[PubChem Synonyms]
Exact Mass:	248.1161 (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:	C13H16N2O3
InChIKey:	OMYMRCXOJJZYKE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	N-acetyl-2-arylethylamines [C0004252]
SMILES:	CC(=O)NCCc1c[nH]c2cc(c(cc12)OC)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:	1864
CHEBI ID:	2198
HMDB ID:	HMDB0004081
KEGG ID:	C05643
Chemspider ID:	1794
METLIN ID:	7013
MetaCyc ID:	CPD-12014
EPA CompTox DB:	DTXCID1099068
Plant Metabolite Hub(Pmhub):	MS000000241

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	222.11 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.35 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	1.69
Molar Refractivity:	69.33
Fraction sp3 Carbons:	0.31
sp3 Carbons:	4

Human Pathway links:

HMDB and KEGG 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