Metabolomics Structure Database

 
MW REGNO: 50650
Common Name:Oxidized Photinus luciferin
Systematic Name:2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one
RefMet Name:Oxidized Photinus luciferin
Synonyms: [PubChem Synonyms]
Exact Mass:
249.9871 (neutral)    Calculate m/z:
Formula:C10H6N2O2S2
InChIKey:JJVOROULKOMTKG-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Benzothiazoles [C0000311]
ClassyFire subclass:Benzothiazoles [C0000311]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:c1cc2c(cc1O)sc(C1=NC(=O)CS1)n2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135398698
CHEBI ID:16792
Plant Metabolite Hub(Pmhub):MS000018083

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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