L-(+)-Tartaricacid | C4H6O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)99F2
FormulaC4H6O6
IUPAC InChI Key
FEWJPZIEWOKRBE-JCYAYHJZSA-N
IUPAC InChI
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
IUPAC Name
(2R,3R)-2,3-dihydroxybutanedioic acid
Common NameL-(+)-Tartaricacid
Canonical SMILES (Daylight)
O[C@H]([C@H](C(=O)O)O)C(=O)O
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID31488
ChemSpider ID392277
ChEMBL ID 1236315
PDB hetId TLA
Visibility Public
Molecule Tags

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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3:58:13 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
369789 C4H6O6 (2R,3R)-2,3-dihydrox ... 16 0 ATB 13.343 Compare with
351940 C4H6O6 (2R,3R)-2,3-dihydrox ... 16 0 ATB 21.125 Compare with
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Similar compounds (1-12 of 12)

Molid  Formula  Iupac  Atoms  Charge  Curation 
579292 C4H5O6 (2R,3R)-2,3-dihydrox ... 15 -1 ATB
579269 C4H4O6 (2R,3R)-2,3-dihydrox ... 14 -2 ATB
579248 C4H4O6 (2R,3R)-2,3-dihydrox ... 14 -2 ATB
369789 C4H6O6 (2R,3R)-2,3-dihydrox ... 16 0 ATB
35465 C4H5O6 (2R,3R)-2,3-dihydrox ... 15 -1 ATB
579254 C4H4O6 (2R,3R)-2,3-dihydrox ... 14 -2 ATB
573794 C4H4O6 - 14 -2 ATB
351940 C4H6O6 (2R,3R)-2,3-dihydrox ... 16 0 ATB
9144 C4H4O6 - 14 -2 ATB
579321 C4H3O6 (2R,3R)-2,3-dihydrox ... 13 -3 ATB
579317 C4H3O6 (2R,3R)-2,3-dihydrox ... 13 -3 Error
579278 C4H4O6 (2R,3R)-2,3-dihydrox ... 14 -2 Error
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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