Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49948
Common Name:	Lumichrome
Systematic Name:	7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione
RefMet Name:	Lumichrome
Synonyms:	7,8-dimethyl-1H-benzo[g]pteridine-2,4-quinone [PubChem Synonyms]
Exact Mass:	242.0804 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H10N4O2
InChIKey:	ZJTJUVIJVLLGSP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Alloxazines and isoalloxazines [C0000384]
ClassyFire direct parent:	Flavins [C0001249]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cc2c(cc1C)nc1c(c(=O)[nH]c(=O)[nH]1)n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5326566
HMDB ID:	HMDB0254199
KEGG ID:	C01727
MetaCyc ID:	CPD-605
Marine Natural Products DB:	CMNPD14237
Plant Metabolite Hub(Pmhub):	MS000009755

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