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H53

Summary
Name:(1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol
Synonyms:2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Formula:C12 H16 O7
Formal charge:0
Formula weight:272.251 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol
OpenEye OEToolkits1.5.0(2S,3R,4R,5S,6R)-2-(2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O
SMILES_CANONICALCACTVS3.341OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)ccc2O
SMILESCACTVS3.341OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)ccc2O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1O)C2C(C(C(C(O2)CO)O)O)O)O
InChIInChI1.03InChI=1S/C12H16O7/c13-4-8-9(16)10(17)11(18)12(19-8)6-3-5(14)1-2-7(6)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03QRWWXASRKFWQRP-ZIQFBCGOSA-N

225946

PDB entries from 2024-10-09

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