GMT
Summary
| Name: | (2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid |
| Synonyms: | (2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid (2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucosyl]oxy}butanedioic acid; (2S)-2-{[2-acetamido-2-deoxy-D-glucosyl]oxy}butanedioic acid; (2S)-2-{[2-acetamido-2-deoxy-glucosyl]oxy}butanedioic acid |
| Formula: | C12 H19 N O10 |
| Formal charge: | 0 |
| Formula weight: | 337.28 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | COBMRTSHZAUOCY-BVKYVCSXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(OC1OC(CC(=O)O)C(=O)O)CO)O)O |
