neocarrabiose sulfate

Properties Image MNX_ID MNXM8938 reference metacycM:CPD-13445 formula C12H19O13S global charge -1 mol weight 403.338 InChIKey OGFGYTRGDDWUKC-PBFIDDPKSA-M InChI InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/p-1/t3-,4-,5+,6-,7-,8+,9+,10-,11?,12-/m1/s1 SMILES O=S(=O)([O-])O[C@@H]1[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@@H](O)C(O)O[C@@H]1CO MNX internals InChI (mnx) InChI=1/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/t3-,4-,5+,6-,7-,8+,9+,10-,11?,12-/m1/s1 SMILES (mnx) [CH2:1]([C@@H:3]1[C@H:8]([O:25][S:26]([OH:18])(=[O:19])=[O:20])[C@H:10]([O:24][C@@H:12]2[C@H:7]([OH:16])[C@@H:9]3[C@@H:5]([OH:14])[C@@H:4]([CH2:2][O:21]3)[O:23]2)[C@@H:6]([OH:15])[CH:11]([OH:17])[O:22]1)[OH:13]

Parent-child relations graph

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