Metabolomics Structure Database

 
MW REGNO: 69497
Common Name:3-Deoxyvasicine
Systematic Name:1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
RefMet Name:3-Deoxyvasicine
Synonyms:Deoxypeganine; 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline; Deoxypeganin; Desoxypeganine [PubChem Synonyms]
Exact Mass:
172.1000 (neutral)    Calculate m/z:
Formula:C11H12N2
InChIKey:WUFQLZTXIWKION-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazanaphthalenes [C0004788]
ClassyFire subclass:Benzodiazines [C0004789]
ClassyFire direct parent:Quinazolines [C0000485]
MoNA MS spectra:View MS spectra
SMILES:c1ccc2c(c1)CN1CCCC1=N2
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:442894
KEGG ID:C10656
EPA CompTox DB:DTXCID60120298
Plant Metabolite Hub(Pmhub):MS000014002

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

  logo