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PRD_900069

Summary
Name:6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose
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

ProgramVersionName
ACDLabs12.016-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose
OpenEye OEToolkits2.0.7[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-tris(oxidanyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxa n-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(OCC1OC(C(O)C(C1O)O)O)C(O)C(C(C(COP(O)(O)=O)O2)O)O
InChIInChI1.03InChI=1S/C12H23O14P/c13-5-3(25-11(19)9(17)7(5)15)1-23-12-10(18)8(16)6(14)4(26-12)2-24-27(20,21)22/h3-19H,1-2H2,(H2,20,2 1,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyInChI1.03MPJUWDDYGSGMFC-LIZSDCNHSA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SMILESCACTVS3.385O[CH]1O[CH](CO[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O

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PDB entries from 2024-06-12

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