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0XE

Summary
Name:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Synonyms:Baicalin
Formula:C21 H18 O11
Formal charge:0
Formula weight:446.361 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
OpenEye OEToolkits1.7.6(2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChIInChI1.03InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKeyInChI1.03IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES_CANONICALCACTVS3.370O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
SMILESCACTVS3.370O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2

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PDB entries from 2024-03-27

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