C12H14O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UNG
FormulaC12H14O12
IUPAC InChI Key
LLVVMXFNKAHVEZ-HBQKDBDPSA-N
IUPAC InChI
InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])C(=O)[O-]
Number of atoms38
Net Charge-2
Forcefieldmultiple
Molecule ID13520
PDB hetId UNG
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2 days, 13:29:08 (hh:mm:ss)

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