N-beta-D-glucosyl-(indol-3-yl)acetyl-L-aspartate

Properties Image MNX_ID MNXM11872 reference metacycM:CPD-9568 formula C20H22N2O10 global charge -2 mol weight 450.4 InChIKey SWNWAVRKVMTEIQ-ABLUPSKSSA-L InChI InChI=1S/C20H24N2O10/c23-8-13-16(27)17(28)18(29)19(32-13)22-7-9(10-3-1-2-4-12(10)22)5-14(24)21-11(20(30)31)6-15(25)26/h1-4,7,11,13,16-19,23,27-29H,5-6,8H2,(H,21,24)(H,25,26)(H,30,31)/p-2/t11-,13+,16+,17-,18+,19+/m0/s1 SMILES O=C([O-])C[C@H](NC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1C=CC=C2)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C20H24N2O10/c23-8-13-16(27)17(28)18(29)19(32-13)22-7-9(10-3-1-2-4-12(10)22)5-14(24)21-11(20(30)31)6-15(25)26/h1-4,7,11,13,16-19,23,27-29H,5-6,8H2,(H,21,24)(H,25,26)(H,30,31)/t11-,13+,16+,17-,18+,19+/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:12]2[C:10](=[CH:3]1)[C:9]([CH2:5][C:14](=[N:21][C@@H:11]([CH2:6][C:15](=[O:25])[OH:26])[C:20](=[O:30])[OH:31])[OH:24])=[CH:7][N:22]2[C@H:19]1[C@H:18]([OH:29])[C@@H:17]([OH:28])[C@H:16]([OH:27])[C@@H:13]([CH2:8][OH:23])[O:32]1

Parent-child relations graph

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