calcium lactate

Molecular & Flavor Profile
Common name: calcium lactate
IUPAC name: calcium;2-hydroxypropanoate
SMILES: CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
CAS: 5743-48-6, 814-80-2, 28305-25-1
Flavor Profile: odorless
FEMA Flavor Profile: Not Available
FEMA Number: Not Available
Taste: Not Available
Odor: Not Available
Functional Groups: cation, anion, hydroxy compound, alcohol, secondary alcohol, carboxylic acid derivative, carboxylic acid salt, alpha-hydroxyacid
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External IDs  

PubChem ID: 13144
FooDB ID: FDB000881
SuperSweet ID: NA
BitterDB ID: NA
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Mol2 2D Image SDF JSON

Entities that contain calcium lactate

Physicochemical Properties

  • Molecular weight: 218.218 g/mol
  • HBD count: 2
  • HBA count: 6
  • Number of rotatable bonds: 0
  • Complexity: 53.5
  • Topological Polor Surface Area: 121.0 A^2
  • Monoisotopic Mass: 218.01 g/mol
  • Exact Mass: 218.01 g/mol
  • Charge: 0 C(coulomb)
  • Heavy Atom Count: 13
  • Atom Stereocenter Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Bond Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently Bonded Unit Count: 3
  • InChI: InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

Nomenclature

  • Common name: calcium lactate
  • IUPAC name: calcium;2-hydroxypropanoate
  • CAS numbers: 5743-48-6, 814-80-2, 28305-25-1
  • SMILES: CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
  • InChI: InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

Description

Natural Occurence

Composition

  • Molecular formula: C6H10CaO6
  • Molecular composition: C: 0.330, H: 0.046, Ca: 0.184, O: 0.440
  • Number of atoms: 13

ADMET Properties

  • ADMET Solubility: 1.6680000000000001
  • ADMET Solubility Level: 5.0
  • ADMET BBB Level: 4.0
  • ADMET EXT Hepatotoxic: -5.1015
  • ADMET EXT Hepatotoxic prediction md: False
  • ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT Hepatotoxic applicability md: 10.2875
  • ADMET EXT Hepatotoxic applicability mdpvalue: 0.0463661
  • ADMET Absorption Level: 2.0
  • ADMET EXT PPB: -5.64504
  • ADMET EXT PPB prediction: False
  • ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT PPB applicability md: 15.7535
  • ADMET EXT PPB applicability mdpvalue: 7.86948e-09
  • ADMET unknown AlogP98: 0.0
  • ADMET AlogP98: -1.867
  • ADMET PSA 2D: 55.417

2D/3D Properties

  • Number of atoms: 13
  • Molecular formula: C6H10CaO6
  • Molecular composition: C: 0.330, H: 0.046, Ca: 0.184, O: 0.440
  • Molecular mass: 218.01 g/mol
  • Energy: 4.7 Kcal/M
  • AlogP: -3.733
  • LogD: -3.7260000000000004
  • Molecular Solubilty: -1.2009999999999998
  • pKa: 3.86
    3.86
  • Number of aromatic bonds: 0
  • Number of aromatic rings: 0
  • Number of H acceptor: 6
  • Number of H acceptor lipinski: 6
  • Number of H donor: 2
  • Number of H donor lipinski: 2
  • Number of H bonds: 0
  • Number of rings: 0
  • Surface area(SA): 283.75 A^2
  • Molecular SASA(Solvent accessible SA): 356.31699999999995 A^2
  • Radius of gyration: 2.39342 A
  • Molecular 3D SASA: 441.61400000000003 A^2

Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.