Patuletin 3,3'-di-O-sulfate

Properties Image MNX_ID MNXM68951 reference lipidmapsM:LMPK12113030 formula C16H12O14S2 global charge 0 mol weight 492.392 InChIKey KMCMUHSBUJKBFB-UHFFFAOYSA-N InChI InChI=1S/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26) SMILES COC1=C(O)C2=C(C=C1O)OC(C1=CC(OS(=O)(=O)O)=C(O)C=C1)=C(OS(=O)(=O)O)C2=O MNX internals InChI (mnx) InChI=1/C16H12O14S2/c1-27-15-8(18)5-10-11(12(15)19)13(20)16(30-32(24,25)26)14(28-10)6-2-3-7(17)9(4-6)29-31(21,22)23/h2-5,17-19H,1H3,(H,21,22,23)(H,24,25,26) SMILES (mnx) [CH3:1][O:27][C:15]1=[C:12]([OH:19])[C:11]2=[C:10]([CH:5]=[C:8]1[OH:18])[O:28][C:14]([C:6]1=[CH:4][C:9]([O:29][S:31]([OH:21])(=[O:22])=[O:23])=[C:7]([OH:17])[CH:3]=[CH:2]1)=[C:16]([O:30][S:32]([OH:24])(=[O:25])=[O:26])[C:13]2=[O:20]

Parent-child relations graph

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