(21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C43H78NO8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)_MXB
FormulaC43H78NO8P
IUPAC InChI Key
ANRKEHNWXKCXDB-BHFWLYLHSA-N
IUPAC InChI
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1
IUPAC Name
[(2R)-1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Common Name(21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosan-21-yl(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(OCCN)O
Number of atoms131
Net Charge0
Forcefieldmultiple
Molecule ID6383
ChemSpider ID4451158
PDB hetId PEK
Visibility Public
Molecule Tags

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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 Time0:42:36 (hh:mm:ss)

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