1-Oleoyl-2-palmitoyl-sn-glycero-3-PC | C42H82NO8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XNH6
FormulaC42H82NO8P
IUPAC InChI Key
ZLPCRCSDGDOSCT-VYOBOKEXSA-N
IUPAC InChI
InChI=1S/C42H83NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3,(H,46,47)/b21-20-/t40-/m1/s1
IUPAC Name
Common Name1-Oleoyl-2-palmitoyl-sn-glycero-3-PC
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=[O-])(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
Number of atoms134
Net Charge0
Forcefieldmultiple
Molecule ID2051339
ChemSpider ID24766764
Visibility Public
Molecule Tags

Format

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2 days, 14:29:29 (hh:mm:ss)

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