PRD_900053
Summary
Name: | Cellobiose-6-phosphate |
Formula: | C12 H23 O14 P |
Fomular weight: | 422.276 |
Component type: | saccharide |
Polymer sequences: | BGC, BG6 |
Non-polymer components: | |
BIRD class: | Substrate analog |
Represented as: | branched |
Description: | oligosaccharide |
Program | Version | Name |
ACDLabs | 12.01 | 4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose |
OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy -3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(C(O)OC(C(C1O)OC2OC(C(C(C2O)O)O)COP(O)(O)=O)CO)O |
InChI | InChI | 1.03 | InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,2 1,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 |
InChIKey | InChI | 1.03 | ITPHOIFCAFNCLL-QRZGKKJRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O |