PKM
Summary
| Name: | 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| Synonyms: | 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosonic acid |
| Formula: | C13 H21 N O10 |
| Formal charge: | 0 |
| Formula weight: | 351.307 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-acetyloxy-2-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carbox ylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(O)C1(O)CC(OC(=O)C)C(C(O1)C(C(O)CO)O)NC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | LVBIMVQYUKOENY-CYBLFPARSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)OC(C)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O)OC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C |
