Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69702
Common Name:	E3040 sulfate
Systematic Name:	[5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate
RefMet Name:	E3040 sulfate
Synonyms:	AC1L9EDT; CHEMBL2074805; C11594 [PubChem Synonyms]
Exact Mass:	379.0660 (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:	C16H17N3O4S2
InChIKey:	LPZDTQCWCMPFND-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfuric acids and derivatives
ClassyFire subclass:	Arylsulfates
ClassyFire direct parent:	Arylsulfates
SMILES:	Cc1c(Cc2cccnc2)c2c(c(C)c1OS(=O)(=O)O)sc(NC)n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443293
CHEBI ID:	4734
KEGG ID:	C11594
Plant Metabolite Hub(Pmhub):	MS000022429

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.