4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside

Properties Image MNX_ID MNXM101931 reference chebi:65741 formula C29H26O13 global charge 0 mol weight 582.514 InChIKey AOJYFODHRHWWEN-GQUXZSRASA-N InChI InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 SMILES CC(=O)C1=C(O)C(C2=C(C)C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 SMILES (mnx) [CH3:1][C:9]1=[CH:6][C:13]([OH:33])=[C:21]2[C:22](=[C:17]1[C:20]1=[C:25]([OH:37])[C:18]([C:10]([CH3:2])=[O:31])=[C:15]([O:41][C@H:29]3[C@H:28]([OH:40])[C@@H:27]([OH:39])[C@H:24]([OH:36])[C@@H:16]([CH2:8][OH:30])[O:42]3)[CH:7]=[C:14]1[OH:34])[C:23](=[O:35])[C:11]1=[C:19]([C:12]([OH:32])=[CH:5][CH:3]=[CH:4]1)[C:26]2=[O:38]

Parent-child relations graph

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