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M55

Summary
Name:benzyl alpha-D-glucopyranuronate
Synonyms:Benzyl D-glucuronoate
Formula:C13 H16 O7
Formal charge:0
Formula weight:284.262 Da
Component type:D-saccharide, alpha linking

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(phenylmethyl) (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1
InChIKeyInChI1.03MYEUFSLWFIOAGY-SVNGYHJRSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2
SMILESCACTVS3.385O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)COC(=O)C2C(C(C(C(O2)O)O)O)O

223532

PDB entries from 2024-08-07

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