NGS
Summary
| Name: | 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose |
| Synonyms: | 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose N-ACETYL-D-GLUCOSAMINE-6-SULFATE; N-acetyl-6-O-sulfo-beta-D-glucosamine; 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose; 2-acetamido-2-deoxy-6-O-sulfo-D-glucose; 2-acetamido-2-deoxy-6-O-sulfo-glucose |
| Formula: | C8 H15 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 301.271 Da |
| Component type: | D-saccharide, beta linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate |
| GMML | 1.0 | DGlcpNAc[6S]b |
| GMML | 1.0 | N-acetyl-6-sulfo-b-D-glucopyranose |
| PDB-CARE | 1.0 | b-D-GlcpNAc6SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | WJFVEEAIYIOATH-FMDGEEDCSA-N |
