4-deoxy-beta-L-erythro-hex-4-enopyranuronosyl-(1,4)-D-N-sulfoglucosamine 6-O-sulfate

Properties Image MNX_ID MNXM147827 reference metacycM:CPD-17714 formula C12H16NO16S2 global charge -3 mol weight 494.385 InChIKey ZUXXVUFLLSQMNG-GYBHJADLSA-K InChI InChI=1S/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 SMILES O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])O1 MNX internals InChI (mnx) InChI=1/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 SMILES (mnx) [CH:1]1=[C:4]([C:10](=[O:17])[OH:18])[O:28][C@@H:12]([O:29][C@@H:9]2[C@@H:5]([CH2:2][O:26][S:31]([OH:23])(=[O:24])=[O:25])[O:27][C@H:11]([OH:19])[C@H:6]([NH:13][S:30]([OH:20])(=[O:21])=[O:22])[C@H:8]2[OH:16])[C@H:7]([OH:15])[C@H:3]1[OH:14]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0