celecoxib glucuronide

Properties Image MNX_ID MNXM153263 reference chebi:229841 formula C23H20F3N3O10S global charge 0 mol weight 587.485 InChIKey ZSTBSABHKHAHNU-QUXXCFOZSA-N InChI InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22-/m0/s1 SMILES NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1 MNX internals InChI (mnx) InChI=1/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22-/m0/s1 SMILES (mnx) [CH:1]1=[CH:3][C:11]([C:21](=[O:35])[O:39][C@H:22]2[C@H:18]([OH:32])[C@@H:16]([OH:30])[C@H:17]([OH:31])[C@@H:19]([C:20](=[O:33])[OH:34])[O:38]2)=[CH:4][CH:2]=[C:10]1[C:14]1=[CH:9][C:15]([C:23]([F:24])([F:25])[F:26])=[N:28][N:29]1[C:12]1=[CH:6][CH:8]=[C:13]([S:40]([NH2:27])(=[O:36])=[O:37])[CH:7]=[CH:5]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0