E3M
Summary
| Name: | (1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol |
| Synonyms: | (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol |
| Formula: | C10 H20 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 328.339 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C(C1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H20N2O8S/c1-4(14)12-8-5(11)2-7(21(17,18)19)20-10(8)9(16)6(15)3-13/h5-10,13,15-16H,2-3,11H2,1H3,(H,12,14)(H,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | XAZGDFCTWHWJMA-IHICSVBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](N)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)S(=O)(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)N |
