N-(beta-glucosyl)-(oxindol-3-yl)acetyl-aspartate

Properties Image MNX_ID MNXM12552 reference metacycM:CPD-9602 formula C20H22N2O11 global charge -2 mol weight 466.399 InChIKey YEQCZLUNTZHCGP-BDDOYPOTSA-L InChI InChI=1S/C20H24N2O11/c23-7-12-15(27)16(28)17(29)19(33-12)22-11-4-2-1-3-8(11)9(18(22)30)5-13(24)21-10(20(31)32)6-14(25)26/h1-4,9-10,12,15-17,19,23,27-29H,5-7H2,(H,21,24)(H,25,26)(H,31,32)/p-2/t9?,10-,12+,15+,16-,17+,19+/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](O)[C@H]2O)C2=C1C=CC=C2)C(=O)[O-] MNX internals InChI (mnx) InChI=1/C20H24N2O11/c23-7-12-15(27)16(28)17(29)19(33-12)22-11-4-2-1-3-8(11)9(18(22)30)5-13(24)21-10(20(31)32)6-14(25)26/h1-4,9-10,12,15-17,19,23,27-29H,5-7H2,(H,21,24)(H,25,26)(H,31,32)/t9?,10-,12+,15+,16-,17+,19+/m0/s1 SMILES (mnx) [CH:1]1=[CH:2][CH:4]=[C:11]2[C:8](=[CH:3]1)[CH:9]([CH2:5][C:13](=[N:21][C@@H:10]([CH2:6][C:14](=[O:25])[OH:26])[C:20](=[O:31])[OH:32])[OH:24])[C:18](=[O:30])[N:22]2[C@H:19]1[C@H:17]([OH:29])[C@@H:16]([OH:28])[C@H:15]([OH:27])[C@@H:12]([CH2:7][OH:23])[O:33]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0