1,2-Distearoyl-sn-glycero-3-phosphocholine | C44H88NO8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PC1
FormulaC44H88NO8P
IUPAC InChI Key
OIBGDBRKAPVPMZ-HUESYALOSA-N
IUPAC InChI
InChI=1S/C44H89NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3,(H,48,49)/t42-/m1/s1
IUPAC Name
[(2R)-2,3-di(octadecanoyloxy)propyl] 2-trimethylazaniumylethyl phosphate
Common Name1,2-Distearoyl-sn-glycero-3-phosphocholine
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)[O-]
Number of atoms142
Net Charge0
Forcefieldmultiple
Molecule ID9931
ChemSpider ID85004
PDB hetId PC1
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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Data

Current Processing StateCompleted
Total Processing Time6 days, 23:23:24 (hh:mm:ss)

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