CHEBI:4733 - E3040 glucuronide

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ChEBI Name E3040 glucuronide ChEBI ID CHEBI:4733 Definition A member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a β-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, 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 C22H25N3O7S Net Charge 0 Average Mass 475.520 Monoisotopic Mass 475.14132 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N SMILES CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C2S1)CC4=CN=CC=C4 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 E3040 glucuronide (CHEBI:4733) has functional parent E3040 (CHEBI:4732) E3040 glucuronide (CHEBI:4733) has role xenobiotic metabolite (CHEBI:76206) E3040 glucuronide (CHEBI:4733) is a β-D-glucosiduronic acid (CHEBI:15341) E3040 glucuronide (CHEBI:4733) is a benzothiazoles (CHEBI:37947) E3040 glucuronide (CHEBI:4733) is a pyridines (CHEBI:26421) E3040 glucuronide (CHEBI:4733) is a secondary amino compound (CHEBI:50995) E3040 glucuronide (CHEBI:4733) is conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584) Incoming 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584) is conjugate base of E3040 glucuronide (CHEBI:4733) IUPAC Name 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronic acid Synonyms Sources 2-(methylamino)-5,7-dimethyl-4-(3-pyridinylmethyl)benzothiazole-6-yl β-D-glucopyranosiduronic acid ChEBI E-3040 glucuronide ChEBI E3040 glucuronide KEGG COMPOUND Manual Xref Database C11595 KEGG COMPOUND View more database links Citations Types Sources 10330006 PubMed citation Europe PMC 11011031 PubMed citation Europe PMC 11837698 PubMed citation Europe PMC 8592681 PubMed citation Europe PMC Last Modified 22 August 2019