ChemFOnt: Showing chemical card for Calcium tartrate (CFc000282521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:57 UTC

Chemfont ID

CFc000282521

Molecule Identification

Common Name

Calcium tartrate

Definition

Calcium 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium 2,3-dihydroxybutanedioic acid	Generator
(R,r)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium salt	MeSH
Calcium tartrate	MeSH
Sodium ammonium tartrate	MeSH
Stannous tartrate	MeSH
MN(III) tartrate	MeSH
Seignette salt	MeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r,r)-(+-)-isomer	MeSH
Tartaric acid, calcium salt, (R-r,r)-isomer	MeSH
Calcium tartrate tetrahydrate	MeSH
Tartaric acid, (r,s)-isomer	MeSH
Tartaric acid, (R-(r,r))-isomer	MeSH
Tartaric acid, monoammonium salt, (R-(r,r))-isomer	MeSH
Tartrate	MeSH
Sodium potassium tartrate	MeSH
Potassium tartrate	MeSH
Tartaric acid, ((r,r)-(+-))-isomer	MeSH
Ammonium tartrate	MeSH
Tartaric acid	MeSH
Sodium tartrate	MeSH
Tartaric acid, (S-(r,r))-isomer	MeSH
Aluminum tartrate	MeSH
Calcium tartric acid	Generator

Chemical Formula

C₄H₄CaO₆

Average Molecular Weight

188.148

Monoisotopic Molecular Weight

187.9633787

IUPAC Name

calcium 2,3-dihydroxybutanedioate

Traditional Name

calcium tartrate

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/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-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303005)

Food

Fruit

Tropical fruit

Tamarind (FooDB: FOOD00180)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	144 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-1.8	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.89 m³·mol⁻¹	ChemAxon
Polarizability	10.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303005

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007243

KNApSAcK ID

Not Available

Chemspider ID

10606089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Calcium tartrate (CFc000282521)

MOL for CFc000282521 (Calcium tartrate)

3D MOL for CFc000282521 (Calcium tartrate)

3D SDF for CFc000282521 (Calcium tartrate)

3D-SDF for CFc000282521 (Calcium tartrate)

PDB for CFc000282521 (Calcium tartrate)

3D PDB for CFc000282521 (Calcium tartrate)

SMILES for CFc000282521 (Calcium tartrate)

INCHI for CFc000282521 (Calcium tartrate)

Structure for CFc000282521 (Calcium tartrate)

3D Structure for CFc000282521 (Calcium tartrate)