Erysothiopine

Properties Image MNX_ID MNXM125378 reference chebi:168539 formula C19H21NO7S global charge 0 mol weight 407.444 InChIKey HNDYDGVKLJMGCM-UHFFFAOYSA-N InChI InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23) SMILES COC1C=CC2=CCN3CCC4=C(C=C(O)C(OS(=O)(=O)CC(=O)O)=C4)C23C1 MNX internals InChI (mnx) InChI=1/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14?,19? SMILES (mnx) [CH3:1][O:26][CH:14]1[CH:3]=[CH:2][C:13]2=[CH:5][CH2:7][N:20]3[CH2:6][CH2:4][C:12]4=[CH:8][C:17]([O:27][S:28]([CH2:11][C:18](=[O:22])[OH:23])(=[O:24])=[O:25])=[C:16]([OH:21])[CH:9]=[C:15]4[C:19]23[CH2:10]1

Parent-child relations graph

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