(S)-equol 4'-sulfate

Properties Image MNX_ID MNXM148577 reference metacycM:CPD-16825 formula C15H13O6S global charge -1 mol weight 321.33 InChIKey UXOJWGSGKUYMIA-GFCCVEGCSA-M InChI InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 SMILES O=S(=O)([O-])OC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C=C1 MNX internals InChI (mnx) InChI=1/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/t12-/m1/s1 SMILES (mnx) [CH:1]1=[CH:4][C:13]([OH:16])=[CH:8][C:15]2=[C:11]1[CH2:7][C@@H:12]([C:10]1=[CH:3][CH:6]=[C:14]([O:21][S:22]([OH:17])(=[O:18])=[O:19])[CH:5]=[CH:2]1)[CH2:9][O:20]2

Parent-child relations graph

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