malonyldaidzin

Properties Image MNX_ID MNXM7507 reference chebi:80371 formula C24H22O12 global charge 0 mol weight 502.428 InChIKey MTXMHWSVSZKYBT-ASDZUOGYSA-N InChI InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1 SMILES O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1 SMILES (mnx) [CH:1]1=[CH:3][C:12]([OH:25])=[CH:4][CH:2]=[C:11]1[C:15]1=[CH:9][O:33][C:16]2=[C:14]([CH:6]=[CH:5][C:13]([O:35][C@H:24]3[C@H:23]([OH:32])[C@@H:22]([OH:31])[C@H:21]([OH:30])[C@@H:17]([CH2:10][O:34][C:19]([CH2:8][C:18](=[O:26])[OH:27])=[O:28])[O:36]3)=[CH:7]2)[C:20]1=[O:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0