PRD_900014
Summary
Name: | CELLOTRIOSE |
Formula: | C18 H32 O16 |
Fomular weight: | 504.437 |
Component type: | saccharide |
Polymer sequences: | GLC, BGC, BGC |
Non-polymer components: | |
BIRD class: | Metabolism |
Represented as: | branched |
Description: | oligosaccharide |
Program | Version | Name |
ACDLabs | 12.01 | beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S}, 4~{R},5~{R},6~{S})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(C(C(O)C(C(O1)CO)O)O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)2 4/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1 |
InChIKey | InChI | 1.03 | FYGDTMLNYKFZSV-RZDZXANRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)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]1O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O |