C16H19O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)QBQ5
FormulaC16H19O10
IUPAC InChI Key
ODGQFDWJVSKABJ-HQUNYVMJSA-N
IUPAC InChI
InChI=1S/C16H24O10/c1-7(12(17)18)3-9(14(21)22)5-11(16(25)26)6-10(15(23)24)4-8(2)13(19)20/h7-11H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t7-,8+,9-,10+,11-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C
Number of atoms45
Net Charge-5
Forcefieldmultiple
Molecule ID26180
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19:35:11 (hh:mm:ss)

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