beta-peltatin

Properties Image MNX_ID MNXM13300 reference chebi:74867 formula C22H22O8 global charge 0 mol weight 414.41 InChIKey HLBPOYVRLSXWJJ-PDSMFRHLSA-N InChI InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 SMILES COC1=CC([C@@H]2C3=CC4=C(OCO4)C(O)=C3C[C@H]3COC(=O)[C@@H]32)=CC(OC)=C1OC MNX internals InChI (mnx) InChI=1/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 SMILES (mnx) [CH3:1][O:25][C:14]1=[C:20]([O:27][CH3:3])[C:15]([O:26][CH3:2])=[CH:6][C:10]([C@@H:17]2[C:12]3=[C:13]([CH2:4][C@H:11]4[CH2:8][O:28][C:22](=[O:24])[C@@H:18]42)[C:19]([OH:23])=[C:21]2[C:16](=[CH:7]3)[O:29][CH2:9][O:30]2)=[CH:5]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0