cyclo-Dopa-glucuronylglucoside

Properties Image MNX_ID MNXM6228 reference chebi:81317 formula C21H27NO15 global charge 0 mol weight 533.439 InChIKey NSZZLJRPLSVZFT-RZVKFFEFSA-N InChI InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1 SMILES O=C(O)[C@@H]1CC2=C(C=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1 MNX internals InChI (mnx) InChI=1/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1 SMILES (mnx) [CH2:1]1[C:5]2=[CH:2][C:9]([O:34][C@H:21]3[C@H:17]([O:37][C@H:20]4[C@H:15]([OH:29])[C@@H:12]([OH:26])[C@H:14]([OH:28])[C@@H:16]([C:19](=[O:32])[OH:33])[O:36]4)[C@@H:13]([OH:27])[C@H:11]([OH:25])[C@@H:10]([CH2:4][OH:23])[O:35]3)=[C:8]([OH:24])[CH:3]=[C:6]2[NH:22][C@@H:7]1[C:18](=[O:30])[OH:31]

Parent-child relations graph

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