Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37917
Common Name:	5-Methoxytryptophol
Systematic Name:	2-(5-methoxy-1H-indol-3-yl)ethan-1-ol
RefMet Name:	5-Methoxytryptophol
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.0946 (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:	C11H13NO2
InChIKey:	QLWKTGDEPLRFAT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc2c(CCO)c[nH]c2cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12835
CHEBI ID:	89851
HMDB ID:	HMDB0001896
Chemspider ID:	12305
MetaCyc ID:	CPD-12021
NP-MRD ID(NMR):	NP0001005
Plant Metabolite Hub(Pmhub):	MS000008027

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	170.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.25 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	1.84
Molar Refractivity:	56.06
Fraction sp3 Carbons:	0.27
sp3 Carbons:	3

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