SID
Summary
| Name: | methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid |
| Synonyms: | methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid |
| Formula: | C14 H23 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 381.399 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid |
| OpenEye OEToolkits | 1.6.1 | (2R,4S,5R,6R)-5-acetamido-6-[(1R,2S)-3-ethanoylsulfanyl-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(SCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.352 | CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CSC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)O)O)(C(=O)O)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | QHXQSHGOUBTADZ-KXEMTNKZSA-N |
