sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine

Properties Image MNX_ID MNXM161184 reference chebi:61045 formula C22H37N2NaO19S global charge 0 mol weight 688.59 InChIKey BZKDTXZLXUULRO-GDZJUOCTSA-M InChI InChI=1S/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1 SMILES CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O.[Na+] MNX internals InChI (mnx) InChI=1/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1 SMILES (mnx) [CH3:1][C:6](=[N:23][C@@H:11]1[C@@H:16]([OH:31])[C@@H:13]([OH:28])[C@@H:8]([CH2:3][OH:25])[O:41][C@H:21]1[O:38][CH2:4][C@@H:9]1[C@H:15]([OH:30])[C@H:19]([O:43][C@H:22]2[C@H:18]([OH:33])[C@@H:17]([OH:32])[C@H:14]([OH:29])[C@@H:10]([CH2:5][O:39][S:44]([OH:35])(=[O:36])=[O:37])[O:42]2)[C@@H:12]([N:24]=[C:7]([CH3:2])[OH:27])[C@H:20]([OH:34])[O:40]1)[OH:26].[Na+:45]

Parent-child relations graph

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