4-deoxy-beta-D-gluc-4-enuronosyl-(1,4)-N-acetyl--D-galactosamine 6-sulfate

Properties Image MNX_ID MNXM14742 reference metacycM:CPD-17756 formula C14H19NO14S global charge -2 mol weight 457.366 InChIKey SWAAHAFLSKFYKD-SQXQUMBFSA-L InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 SMILES CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 SMILES (mnx) [CH3:1][C:4](=[N:15][C@@H:8]1[C@@H:10]([OH:19])[C@@H:11]([O:29][C@H:14]2[C@H:9]([OH:18])[C@@H:5]([OH:17])[CH:2]=[C:6]([C:12](=[O:20])[OH:21])[O:28]2)[C@@H:7]([CH2:3][O:26][S:30]([OH:23])(=[O:24])=[O:25])[O:27][CH:13]1[OH:22])[OH:16]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0