Metabolomics Structure Database

 
MW REGNO: 38132
Common Name:5-Methoxytryptophan
Systematic Name:(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
RefMet Name:5-Methoxytryptophan
Synonyms: [PubChem Synonyms]
Exact Mass:
234.1004 (neutral)    Calculate m/z:
Formula:C12H14N2O3
InChIKey:KVNPSKDDJARYKK-JTQLQIEISA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Tryptamines and derivatives [C0000183]
ClassyFire direct parent:Serotonins [C0001637]
NP-MRD NMR spectra:View NMR spectra
SMILES:COc1ccc2c(c1)c(C[C@@H](C(=O)O)N)c[nH]2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:151018
CHEBI ID:74049
HMDB ID:HMDB0002339
Chemspider ID:133110
METLIN ID:6631
NP-MRD ID(NMR):NP0001120
EPA CompTox DB:DTXCID50811663
Plant Metabolite Hub(Pmhub):MS000001994

Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 204.81 Å3 molecule-1  
Toplogical Polar Sufrace Area: 88.34 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 1.26  
Molar Refractivity: 64.61  
Fraction sp3 Carbons: 0.25  
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

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