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SummaryGeometryRelated PDB entries

CC9

Summary
Name:curcumin
Synonyms:(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Formula:C21 H20 O6
Formal charge:0
Formula weight:368.38 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
OpenEye OEToolkits1.7.6(1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(OC)c(O)cc2
InChIInChI1.03InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
InChIKeyInChI1.03VFLDPWHFBUODDF-FCXRPNKRSA-N
SMILES_CANONICALCACTVS3.370COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
SMILESCACTVS3.370COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
SMILESOpenEye OEToolkits1.7.6COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O

218500

数据于2024-04-17公开中

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