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Showing NP-Card for Calcium tartrate (NP0333862)

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Record Information
Version2.0
Created at2024-09-09 20:59:43 UTC
Updated at2024-09-09 20:59:44 UTC
NP-MRD IDNP0333862
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium tartrate
DescriptionCalcium tartrate is also known as mn(iii) tartrate or tartaric acid, calcium salt, (r-r*,r*)-isomer. Calcium tartrate is soluble (in water) and a moderately acidic compound (based on its pKa). Calcium tartrate can be found in tamarind, which makes calcium tartrate a potential biomarker for the consumption of this food product. Calcium tartrate is a byproduct of the wine industry, prepared from wine fermentation dregs. It is the calcium salt of tartaric acid, an acid most commonly found in grapes. Its solubility decreases with lower temperature, which results in the forming of whitish (in red wine often reddish) crystalline clusters as it precipitates. It finds use as a food preservative and acidity regulator. Like tartaric acid, calcium tartrate has two asymmetric carbons, hence it has two chiral isomers and a non-chiral isomer (meso-form). Most calcium tartrate of biological origin is the chiral levorotatory (–) isomer.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333862 (Calcium tartrate)


  Mrv2104 05242323322D          

 11  9  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  3   8  -1  10  -1  11   2
M  END
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3D MOL for NP0333862 (Calcium tartrate)

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3D SDF for NP0333862 (Calcium tartrate)

  Mrv2104 05242323322D          

 11  9  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  3   8  -1  10  -1  11   2
M  END
> <DATABASE_ID>
NP0333862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].OC(C(O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2

> <INCHI_KEY>
GUPPESBEIQALOS-UHFFFAOYNA-L

> <FORMULA>
C4H4CaO6

> <MOLECULAR_WEIGHT>
188.148

> <EXACT_MASS>
187.9633787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.769776884550005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 2,3-dihydroxybutanedioate

> <JCHEM_LOGP>
-1.8287998886666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium tartrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333862 (Calcium tartrate)
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PDB for NP0333862 (Calcium tartrate)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955  -2.667   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O-1
HETATM   11 Ca   UNK     0      11.288  -1.897   0.000  0.00  0.00          Ca+2
CONECT    1    2    3    5                                                  
CONECT    2    1    4    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   18    0
END

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3D PDB for NP0333862 (Calcium tartrate)
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SMILES for NP0333862 (Calcium tartrate)
[Ca++].OC(C(O)C([O-])=O)C([O-])=O
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INCHI for NP0333862 (Calcium tartrate)
InChI=1/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
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View in JSmol
Synonyms
ValueSource
Calcium tartric acidGenerator
Chemical FormulaC4H4CaO6
Average Mass188.1480 Da
Monoisotopic Mass187.96338 Da
IUPAC Namecalcium 2,3-dihydroxybutanedioate
Traditional Namecalcium tartrate
CAS Registry NumberNot Available
SMILES
[Ca++].OC(C(O)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
InChI KeyGUPPESBEIQALOS-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassBeta hydroxy acids and derivatives  
Direct ParentBeta hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Short-chain hydroxy acid
    • 

  • Fatty acid
    • 

  • Monosaccharide
    • 

  • Dicarboxylic acid or derivatives
    • 

  • 1,2-diol
    • 

  • Carboxylic acid salt
    • 

  • Secondary alcohol
    • 

  • Organic calcium salt
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ChemAxon
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.89 m³·mol⁻¹ChemAxon
Polarizability10.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium tartrate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cosme F, Filipe-Ribeiro L, Coixao A, Bezerra M, Nunes FM: Efficiency of Alginic Acid, Sodium Carboxymethylcellulose, and Potassium Polyaspartate as Calcium Tartrate Stabilizers in Wines. Foods. 2024 Jun 15;13(12):1880. doi: 10.3390/foods13121880. [PubMed:38928821  ] 
  2. Sato T, Sun J, Wang X, Takagi S, Teranishi Y, Inoue G, Takagaki T, Nikaido T, Tagami J, Shimada Y: Analysis of reaction products on hydroxyapatite created by tooth etchants with different compositions. J Oral Sci. 2023;65(1):53-56. doi: 10.2334/josnusd.22-0268. [PubMed:36631127  ] 
  3. Ioannidou SM, Filippi K, Kookos IK, Koutinas A, Ladakis D: Techno-economic evaluation and life cycle assessment of a biorefinery using winery waste streams for the production of succinic acid and value-added co-products. Bioresour Technol. 2022 Mar;348:126295. doi: 10.1016/j.biortech.2021.126295. Epub  2021 Nov 17. [PubMed:34800640  ] 
  4. Ncube A, Fiorentino G, Colella M, Ulgiati S: Upgrading wineries to biorefineries within a Circular Economy perspective: An Italian case study. Sci Total Environ. 2021 Jun 25;775:145809. doi: 10.1016/j.scitotenv.2021.145809.  Epub 2021 Feb 12. [PubMed:33631583  ] 
  5. Polat S, Aytan-Goze E, Sayan P: Effects of Amino Acids on the Crystallization of Calcium Tartrate Tetrahydrate. Acta Chim Slov. 2020 Sep;67(3):842-852. [PubMed:33533433  ] 
  6. Fedoseeva YV, Lobiak EV, Shlyakhova EV, Kovalenko KA, Kuznetsova VR, Vorfolomeeva AA, Grebenkina MA, Nishchakova AD, Makarova AA, Bulusheva LG, Okotrub AV: Hydrothermal Activation of Porous Nitrogen-Doped Carbon Materials for Electrochemical Capacitors and Sodium-Ion Batteries. Nanomaterials (Basel). 2020 Oct 29;10(11):2163. doi: 10.3390/nano10112163. [PubMed:33138180  ] 
  7. Younes M, Aquilina G, Castle L, Engel KH, Fowler P, Frutos Fernandez MJ, Furst P, Gurtler R, Gundert-Remy U, Husoy T, Mennes W, Shah R, Waalkens-Berendsen I, Wolfle D, Boon P, Tobback P, Wright M, Aguilera J, Rincon AM, Tard A, Moldeus P: Re-evaluation of l(+)-tartaric acid (E 334), sodium tartrates (E 335), potassium tartrates (E 336), potassium sodium tartrate (E 337) and calcium tartrate (E 354) as food additives. EFSA J. 2020 Mar 11;18(3):e06030. doi: 10.2903/j.efsa.2020.6030. eCollection 2020  Mar. [PubMed:32874248  ] 
  8. Kleinguetl C, Williams JC Jr, Lieske JC, Daudon M, Rivera ME, Jannetto PJ, Bornhorst J, Rokke D, Bird ET, Lingeman JE, El Tayeb MM: Uncovering a Novel Stone in 27 Patients: Calcium Tartrate Tetrahydrate. Urology. 2019 Apr;126:49-53. doi: 10.1016/j.urology.2019.01.005. Epub 2019 Jan  14. [PubMed:30654140  ] 
  9. Assimos DG: Re: Calcium Tartrate Tetrahydrate, Case Report of a Novel Human Kidney Stone. J Urol. 2018 Jun;199(6):1392. doi: 10.1016/j.juro.2018.03.041. Epub 2018 Mar 20. [PubMed:29783586  ]