PRD_900107
Summary
| Name: | methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside |
| Formula: | C19 H34 O15 S |
| Fomular weight: | 534.529 |
| Component type: | saccharide |
| Polymer sequences: | Z4R, MAN, MAN |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with S-glycosidic bond between monosaccharides, and with branches |
| Program | Version | Name |
| ACDLabs | 10.04 | methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxa n-2-yl]sulfanyl-oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(C2C(O)C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(C(O)C(O)C3O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C @@H]1O |
| SMILES | CACTVS | 3.341 | CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C@@H]([C@H](O 3)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)SC3C(C(C(C(O3)CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H34O15S/c1-30-17-15(29)16(35-19-14(28)12(26)9(23)6(3-21)34-19)10(24)7(33-17)4-31-18-13(27)11(25)8(22)5(2-20 )32-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | MECMOIIFPKBROO-OINXDFOBSA-N |
