ACG
Summary
| Name: | MODIFIED ACARBOSE PENTASACCHARIDE |
| Formula: | C31 H53 N O22 |
| Formal charge: | 0 |
| Formula weight: | 791.746 Da |
| Component type: | SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(6-deoxy-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(OC(O)C(O)C1O)CO)C5OC(C(OC4OC(C)C(NC3C=C(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](N[C@@H]3[C@@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O)[C@H]3O)C=C2CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](N[CH]3[CH](C)O[CH](O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH]3O)C=C2CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)C)O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | QWNATFSCUHKKDP-WYKVUHPSSA-N |
