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SummaryGeometryRelated PDB entries

23Y

Summary
Name:(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
Synonyms:POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
Formula:C34 H32 O11
Formal charge:0
Formula weight:616.611 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
OpenEye OEToolkits1.7.6(2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c5c(\C=C\c3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)CO
InChIInChI1.03InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1
InChIKeyInChI1.03NHYFNLFVNSLRES-YNVKLIFMSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](Oc2cc3O[CH]([CH](c4cc(O)cc(O)c4)c3c(C=Cc5ccc(O)cc5)c2)c6ccc(O)cc6)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1/C=C/c2cc(cc3c2[C@@H]([C@H](O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

221716

數據於2024-06-26公開中

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