3-Methylellagic acid 8-(3-acetylrhamnoside)

Properties Image MNX_ID MNXM117557 reference hmdb:HMDB0037081 formula C23H20O13 global charge 0 mol weight 504.4 InChIKey ULZKIGKDWCAPHH-UHFFFAOYSA-N InChI InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3 SMILES COC1=C(O)C=C2C(=O)OC3=C(OC4OC(C)C(O)C(OC(C)=O)C4O)C(O)=CC4=C3C2=C1OC4=O MNX internals InChI (mnx) InChI=1/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3/t6?,14?,15?,20?,23? SMILES (mnx) [CH3:1][CH:6]1[CH:14]([OH:27])[CH:20]([O:33][C:7]([CH3:2])=[O:24])[CH:15]([OH:28])[CH:23]([O:36][C:17]2=[C:19]3[C:13]4=[C:9]([CH:5]=[C:11]2[OH:26])[C:21](=[O:29])[O:34][C:18]2=[C:12]4[C:8](=[CH:4][C:10]([OH:25])=[C:16]2[O:31][CH3:3])[C:22](=[O:30])[O:35]3)[O:32]1

Parent-child relations graph

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