isorhamnetin 3, 4'-bisulfate

Properties Image MNX_ID MNXM18770 reference metacycM:CPD-11018 formula C16H9O13S2 global charge -3 mol weight 473.369 InChIKey XHPUGIGTDBEOQX-UHFFFAOYSA-K InChI InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)/p-3 SMILES COC1=CC(C2=C(OS(=O)(=O)[O-])C(=O)C3=C(C=C([O-])C=C3O)O2)=CC=C1OS(=O)(=O)[O-] MNX internals InChI (mnx) InChI=1/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25) SMILES (mnx) [CH3:1][O:26][C:11]1=[C:10]([O:28][S:30]([OH:20])(=[O:21])=[O:22])[CH:3]=[CH:2][C:7]([C:15]2=[C:16]([O:29][S:31]([OH:23])(=[O:24])=[O:25])[C:14](=[O:19])[C:13]3=[C:9]([OH:18])[CH:5]=[C:8]([OH:17])[CH:6]=[C:12]3[O:27]2)=[CH:4]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0