NP-MRD: Showing NP-Card for Calcium galactarate (NP0334049)

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Record Information

Version

2.0

Created at

2024-09-09 21:49:28 UTC

Updated at

2024-09-09 21:49:28 UTC

NP-MRD ID

NP0334049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calcium galactarate

Description

Potential cause of turbidity in mucic acid rich wines. Calcium galactarate is found in alcoholic beverages.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300212D          

 15 13  0  0  0  0            999 V2000
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    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  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
M  CHG  3  12  -1  14  -1  15   2
M  END
> <DATABASE_ID>
NP0334049

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2

> <INCHI_KEY>
UGZVNIRNPPEDHM-UHFFFAOYNA-L

> <FORMULA>
C6H8CaO8

> <MOLECULAR_WEIGHT>
248.2

> <EXACT_MASS>
247.9845081

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.177210153641298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 2,3,4,5-tetrahydroxyhexanedioate

> <JCHEM_LOGP>
-3.089469772666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.541069050878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8286041594909985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.730704036921414

> <JCHEM_POLAR_SURFACE_AREA>
161.18

> <JCHEM_REFRACTIVITY>
59.812599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium D-saccharate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.931  -6.311   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.597  -2.461   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.265  -2.461   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.264  -6.311   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.598  -6.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932  -4.001   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       5.596  -4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.930  -2.461   0.000  0.00  0.00           O-1
HETATM   15 Ca   UNK     0      16.266  -3.231   0.000  0.00  0.00          Ca+2
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3   11   12                                                  
CONECT    6    4   13   14                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   26    0
END

View in JSmol

Synonyms

Value	Source
Calcium galactaric acid	Generator

Chemical Formula

C₆H₈CaO₈

Average Mass

248.2000 Da

Monoisotopic Mass

247.98451 Da

IUPAC Name

calcium 2,3,4,5-tetrahydroxyhexanedioate

Traditional Name

calcium D-saccharate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2

InChI Key

UGZVNIRNPPEDHM-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Carboxylic acid salt
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic calcium salt
Polyol
Organic salt
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.81 m³·mol⁻¹	ChemAxon
Polarizability	16.18 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

Good Scents ID

Not Available

References

General References

Showing NP-Card for Calcium galactarate (NP0334049)

MOL for NP0334049 (Calcium galactarate)

3D MOL for NP0334049 (Calcium galactarate)

3D SDF for NP0334049 (Calcium galactarate)

3D-SDF for NP0334049 (Calcium galactarate)

PDB for NP0334049 (Calcium galactarate)

3D PDB for NP0334049 (Calcium galactarate)

SMILES for NP0334049 (Calcium galactarate)

INCHI for NP0334049 (Calcium galactarate)

Structure for NP0334049 (Calcium galactarate)

3D Structure for NP0334049 (Calcium galactarate)