Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43410
Common Name:	Brinzolamide
Systematic Name:	(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
RefMet Name:	Brinzolamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	383.0643 (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:	C12H21N3O5S3
InChIKey:	HCRKCZRJWPKOAR-JTQLQIEISA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thienothiazines [C0001928]
ClassyFire subclass:	Thienothiazines [C0001928]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68844
CHEBI ID:	3176
HMDB ID:	HMDB0015325
KEGG ID:	C07760
Chemspider ID:	62077
EPA CompTox DB:	DTXCID80200763
Plant Metabolite Hub(Pmhub):	MS000019660

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