quercetin 3,3',7-trissulfate

Properties Image MNX_ID MNXM4093 reference chebi:77984 formula C15H6O16S3 global charge -4 mol weight 538.398 InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 SMILES O=C1C(OS(=O)(=O)[O-])=C(C2=CC(OS(=O)(=O)[O-])=C(O)C=C2)OC2=CC(OS(=O)(=O)[O-])=CC([O-])=C12 MNX internals InChI (mnx) InChI=1/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27) SMILES (mnx) [CH:1]1=[CH:2][C:8]([OH:16])=[C:10]([O:30][S:33]([OH:22])(=[O:23])=[O:24])[CH:3]=[C:6]1[C:14]1=[C:15]([O:31][S:34]([OH:25])(=[O:26])=[O:27])[C:13](=[O:18])[C:12]2=[C:9]([OH:17])[CH:4]=[C:7]([O:29][S:32]([OH:19])(=[O:20])=[O:21])[CH:5]=[C:11]2[O:28]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0