C37H70O8P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)II75
FormulaC37H70O8P
IUPAC InChI Key
OPVZUEPSMJNLOM-QEJMHMKOSA-N
IUPAC InChI
InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-/t35-/m1/s1
IUPAC Name
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
Number of atoms116
Net Charge-1
Forcefieldmultiple
Molecule ID458966
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:13:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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