Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43145
Common Name:	Dorzolamide
Systematic Name:	(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide
RefMet Name:	Dorzolamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.0272 (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:	C10H16N2O4S3
InChIKey:	IAVUPMFITXYVAF-XPUUQOCRSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thiophenes [C0000097]
ClassyFire subclass:	2,3,5-trisubstituted thiophenes [C0003482]
ClassyFire direct parent:	2,3,5-trisubstituted thiophenes [C0003482]
SMILES:	CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5284549
CHEBI ID:	4702
HMDB ID:	HMDB0015007
KEGG ID:	C06969
Chemspider ID:	4447604
EPA CompTox DB:	DTXCID90197054
Plant Metabolite Hub(Pmhub):	MS000019421

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