PRD_900066
Summary
| Name: | (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-gal actopyranosyl-(1->4)-beta-D-glucopyranose |
| Formula: | C23 H39 N O19 |
| Fomular weight: | 633.551 |
| Component type: | saccharide |
| Polymer sequences: | BGC, GAL, SIA |
| Non-polymer components: | |
| BIRD class: | Nutrient |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxy methyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris( oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | TYALNJQZQRNQNQ-JLYOMPFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O |
