beta-Gastrodin | C13H18O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O43J
FormulaC13H18O7
IUPAC InChI Key
PUQSUZTXKPLAPR-UJPOAAIJSA-N
IUPAC InChI
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Common Namebeta-Gastrodin
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)Oc1ccc(CO)cc1
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID329079
ChemSpider ID102977
ChEMBL ID 274739
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 14:18:31 (hh:mm:ss)

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Calculated Solvation Free Energy

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