77SU067V2A | C31H60O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)JEG4
FormulaC31H60O5
IUPAC InChI Key
JFBCSFJKETUREV-GDLZYMKVSA-N
IUPAC InChI
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1
IUPAC Name
[(2R)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] tetradecanoate
Common Name77SU067V2A
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCC
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID332925
ChemSpider ID9202829
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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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 Time0:10:06 (hh:mm:ss)

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