N-[beta-glucosyl-(1,4)-beta-glucosyl]-(oxindol-3-yl)acetyl-aspartate

Properties Image MNX_ID MNXM20154 reference metacycM:CPD-9603 formula C26H32N2O16 global charge -2 mol weight 628.54 InChIKey DYFLXRJSODBNCV-JYOFUZOCSA-L InChI InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)/p-2/t10?,11-,13+,14+,17+,18-,19+,20+,21+,22+,24+,26-/m0/s1 SMILES O=C([O-])C[C@H](NC(=O)CC1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C2=C1C=CC=C2)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)/t10?,11-,13+,14+,17+,18-,19+,20+,21+,22+,24+,26-/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:12]2[C:9](=[CH:3]1)[CH:10]([CH2:5][C:15](=[N:27][C@@H:11]([CH2:6][C:16](=[O:32])[OH:33])[C:25](=[O:40])[OH:41])[OH:31])[C:23](=[O:39])[N:28]2[C@H:24]1[C@H:20]([OH:37])[C@@H:19]([OH:36])[C@H:22]([O:44][C@H:26]2[C@H:21]([OH:38])[C@@H:18]([OH:35])[C@H:17]([OH:34])[C@@H:13]([CH2:7][OH:29])[O:43]2)[C@@H:14]([CH2:8][OH:30])[O:42]1

Parent-child relations graph

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