Ketcher 08211914532D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 18.4448 -24.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9450 -25.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9452 -25.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3576 -26.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4068 -26.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5410 -26.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6751 -26.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8093 -26.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6751 -25.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8093 -24.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8093 -23.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6751 -23.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6751 -22.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8093 -21.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8093 -20.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9435 -22.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -21.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9435 -23.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -23.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5410 -21.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4068 -22.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5410 -20.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5410 -24.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5410 -23.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4068 -25.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3576 -24.7109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5421 -27.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4115 -28.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2738 -27.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1433 -28.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1445 -29.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2762 -29.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4067 -29.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 11 10 1 1 0 0 11 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 14 15 1 6 0 0 14 16 1 0 0 0 16 17 1 1 0 0 16 18 1 0 0 0 18 11 1 0 0 0 18 19 1 6 0 0 13 20 1 1 0 0 20 21 1 0 0 0 20 22 2 0 0 0 9 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 5 25 1 0 0 0 25 26 1 0 0 0 3 26 1 0 0 0 6 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 28 1 0 0 0 M END > CHEBI:4733 > E3040 glucuronide > A member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a β-D-glucosiduronic acid group.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. > 3 > E3040 glucuronide; E-3040 glucuronide; 2-(methylamino)-5,7-dimethyl-4-(3-pyridinylmethyl)benzothiazole-6-yl beta-D-glucopyranosiduronic acid > 5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl beta-D-glucopyranosiduronic acid > C22H25N3O7S > 475.520 > 475.14132 > 0 > 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 > 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 > RJBKVKVYNJTHJS-DQSYDGHTSA-N > C11595 > 10330006; 11011031; 11837698; 8592681 $$$$