Ligustroside

Properties Image MNX_ID MNXM127337 reference hmdb:HMDB0034751 formula C25H32O12 global charge 0 mol weight 524.519 InChIKey GMQXOLRKJQWPNB-FAWHCFPASA-N InChI InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1 SMILES C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C=C1 MNX internals InChI (mnx) InChI=1/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1 SMILES (mnx) [CH3:1]/[CH:3]=[C:15]1/[C@H:16]([CH2:10][C:19](=[O:28])[O:34][CH2:9][CH2:8][C:13]2=[CH:5][CH:7]=[C:14]([OH:27])[CH:6]=[CH:4]2)[C:17]([C:23](=[O:32])[O:33][CH3:2])=[CH:12][O:35][C@H:24]1[O:37][C@H:25]1[C@H:22]([OH:31])[C@@H:21]([OH:30])[C@H:20]([OH:29])[C@@H:18]([CH2:11][OH:26])[O:36]1

Parent-child relations graph

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