Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69701
Common Name:	E 3040
Systematic Name:	5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
Synonyms:	AC1L9EDQ; E3040; E-3040; CHEMBL105139; CHEBI:271098 [PubChem Synonyms]
Exact Mass:	299.1092 (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:	C16H17N3OS
InChIKey:	IONAQTGMWFXHIX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazoles [C0000311]
ClassyFire subclass:	Benzothiazoles [C0000311]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	Cc1c(Cc2cccnc2)c2c(c(C)c1O)sc(NC)n2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443292
HMDB ID:	HMDB0251659
KEGG ID:	C11593
EPA CompTox DB:	DTXCID1085368
Plant Metabolite Hub(Pmhub):	MS000022428

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