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SummaryGeometryRelated PDB entries

L2E

Summary
Name:(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Formula:C25 H28 O6
Formal charge:0
Formula weight:424.486 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits1.7.6(2S)-2-[3,4-bis(oxidanyl)phenyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)C\C=C(/C)CC\C=C(/C)C
InChIInChI1.03InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
InChIKeyInChI1.03XCYSQFHYFNWYFP-CEMXSPGASA-N
SMILES_CANONICALCACTVS3.385CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)c(O)c3
SMILESCACTVS3.385CC(C)=CCCC(C)=CCc1c(O)cc2O[CH](CC(=O)c2c1O)c3ccc(O)c(O)c3
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=CCC/C(=C/Cc1c(cc2c(c1O)C(=O)C[C@H](O2)c3ccc(c(c3)O)O)O)/C)C
SMILESOpenEye OEToolkits1.7.6CC(=CCCC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(c(c3)O)O)O)C)C

223532

數據於2024-08-07公開中

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