PRD_900053

beta-cellobiose-6-phosphate

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900053 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5OKG.

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count10
Bond Count51
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebeta-cellobiose-6-phosphate
Systematic Name (OpenEye OEToolkits)[(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
FormulaC12 H23 O14 P
Molecular Weight422.276
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(O)OC(C(C1O)OC2OC(C(C(C2O)O)O)COP(O)(O)=O)CO)O
SMILESCACTVS3.385OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O
Canonical SMILESCACTVS3.385 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
Canonical SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.03 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
InChIKeyInChI1.03 ITPHOIFCAFNCLL-QRZGKKJRSA-N

Related Resource References

Resource NameReference
PubChem 440376
ChEBI CHEBI:2233