Levanbiose | C12H22O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8BG
FormulaC12H22O11
IUPAC InChI Key
FEXBYMWJVRXRSN-TWOHWVPZSA-N
IUPAC InChI
InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
IUPAC Name
(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-triol
Common NameLevanbiose
Canonical SMILES (Daylight)
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID2051280
ChemSpider ID388646
PDB hetId LBS
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time5:00:03 (hh:mm:ss)

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