C45H73NO10P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typelipid
Residue Name (RNME)JUOI
FormulaC45H73NO10P
IUPAC InChI Key
BFDFLNGOSHHTRT-AEUVZMCZSA-N
IUPAC InChI
InChI=1S/C45H75NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27,31,33,41-42H,3-4,6,8-10,12,14-16,20,23,26,28-30,32,34-40H2,1-2,46H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,22-21-,24-18-,27-25-,33-31-/t41-,42+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(OC[C@@H](C(=O)O)[NH3])O
Number of atoms130
Net Charge-1
Forcefieldmultiple
Molecule ID458979
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:18:09 (hh:mm:ss)

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