C24H44O13P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)28OI
FormulaC24H44O13P
IUPAC InChI Key
YWVFSDQOBMMIAJ-CLASQLQRSA-N
IUPAC InChI
InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC)CO[P@@](=[O-])(O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O)O
Number of atoms82
Net Charge-1
Forcefieldmultiple
Molecule ID165409
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 Time0:12:07 (hh:mm:ss)

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