Metabolomics Structure Database

 
MW REGNO: 43616
Common Name:Oxitriptan
Systematic Name:(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
RefMet Name:5-Hydroxy-tryptophan
Synonyms: [PubChem Synonyms]
Exact Mass:
220.0848 (neutral)    Calculate m/z:
Formula:C11H12N2O3
InChIKey:LDCYZAJDBXYCGN-VIFPVBQESA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Tryptamines and derivatives [C0000183]
ClassyFire direct parent:Serotonins [C0001637]
MoNA MS spectra:View MS spectra
SMILES:N[C@@H](Cc1c[nH]c2ccc(O)cc21)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439280
CHEBI ID:17780
HMDB ID:HMDB0000472
KEGG ID:C00643
Chemspider ID:388413
BMRB ID:bmse000457
MetaCyc ID:5-HYDROXY-TRYPTOPHAN

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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