C55H89O7P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)4E4E
FormulaC55H89O7P2
IUPAC InChI Key
NTXGVHCCXVHYCL-PCXAFJDASA-N
IUPAC InChI
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25-,47-27-,48-29-,49-31+,50-33+,51-35-,52-37-,53-39-,54-41+,55-43-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C\CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)\C)\C
Number of atoms153
Net Charge-3
Forcefieldmultiple
Molecule ID20235
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time2 days, 9:56:22 (hh:mm:ss)

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