Obsolete: GTH
Summary
| Name: | 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCOPYRANOSIDE] |
| Synonyms: | GLYCOSYLATED THREONINE |
| Formula: | C18 H32 N2 O13 |
| Formal charge: | 0 |
| Formula weight: | 484.452 Da |
| Component type: | SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R)-3-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-amino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)C(OC2OC(C(O)C(OC1OC(C(O)C(O)C1O)CO)C2NC(=O)C)CO)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1NC(C)=O)[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C(=O)O)N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | VWNOCGQJSBAAFO-KPCFJFNASA-N |
