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99C

Summary
Name:(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
Formula:C12 H18 O8 P2
Formal charge:0
Formula weight:352.214 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits2.0.6[(~{E})-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-enyl] phosphono hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
InChIInChI1.03InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
InChIKeyInChI1.03UZMNPEQMXYMHTH-WUXMJOGZSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1
SMILESCACTVS3.385Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO

223532

PDB entries from 2024-08-07

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