CHEBI:4734 - 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate

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ChEBI Name 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate ChEBI ID CHEBI:4734 Definition An aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C16H17N3O4S2 Net Charge 0 Average Mass 379.450 Monoisotopic Mass 379.06605 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N SMILES C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Biological Role(s): xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. View more via ChEBI Ontology ChEBI Ontology Outgoing 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) has functional parent E3040 (CHEBI:4732) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) has role xenobiotic metabolite (CHEBI:76206) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a aryl sulfate (CHEBI:37919) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a benzothiazoles (CHEBI:37947) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a pyridines (CHEBI:26421) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a secondary amino compound (CHEBI:50995) 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1−) (CHEBI:144583) Incoming 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1−) (CHEBI:144583) is conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) IUPAC Name 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate Synonyms Sources 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate ChEBI E-3040 sulfate ChEBI E3040 sulfate KEGG COMPOUND E3040 sulphate ChEBI Manual Xref Database C11594 KEGG COMPOUND View more database links Citations Types Sources 11011031 PubMed citation Europe PMC 12023941 PubMed citation Europe PMC 8592681 PubMed citation Europe PMC Last Modified 21 August 2019