Metabolomics Structure Database

 
MW REGNO: 37167
Common Name:Serotonin
Systematic Name:3-(2-aminoethyl)-1H-indol-5-ol
RefMet Name:Serotonin
Synonyms: [PubChem Synonyms]
Exact Mass:
176.0950 (neutral)    Calculate m/z:
Formula:C10H12N2O
InChIKey:QZAYGJVTTNCVMB-UHFFFAOYSA-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
NP-MRD NMR spectra:View NMR spectra
SMILES:NCCc1c[nH]c2ccc(O)cc21
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5202
CHEBI ID:28790
HMDB ID:HMDB0000259
KEGG ID:C00780
Chemspider ID:5013
METLIN ID:74
BMRB ID:bmse000757
MetaCyc ID:SEROTONIN
NP-MRD ID(NMR):NP0000608
EPA CompTox DB:DTXCID4040765

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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