Medicarpin 3-O-glucoside-6'-malonate

Properties Image MNX_ID MNXM5351 reference chebi:80391 formula C25H26O12 global charge 0 mol weight 518.471 InChIKey BQAJKXKYTQTBDK-PCHDOLKHSA-N InChI InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1 SMILES COC1=CC2=C(C=C1)[C@@H]1COC3=CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3[C@@H]1O2 MNX internals InChI (mnx) InChI=1/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1 SMILES (mnx) [CH3:1][O:32][C:11]1=[CH:6][C:17]2=[C:13]([CH:4]=[CH:2]1)[C@@H:15]1[CH2:9][O:33][C:16]3=[CH:7][C:12]([O:35][C@H:25]4[C@H:23]([OH:31])[C@@H:22]([OH:30])[C@H:21]([OH:29])[C@@H:18]([CH2:10][O:34][C:20]([CH2:8][C:19](=[O:26])[OH:27])=[O:28])[O:37]4)=[CH:3][CH:5]=[C:14]3[C@@H:24]1[O:36]2

Parent-child relations graph

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