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Showing NP-Card for Calcium citrate (NP0336726)

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Record Information
Version2.0
Created at2024-09-11 07:34:36 UTC
Updated at2024-09-11 07:34:36 UTC
NP-MRD IDNP0336726
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium citrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336726 (Calcium citrate)


  Mrv0541 02241214562D          

 29 24  0  0  0  0            999 V2000
   -1.1147   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2310   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.2909   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  3  27   2  28   2  29   2
M  END
Download

3D MOL for NP0336726 (Calcium citrate)

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3D SDF for NP0336726 (Calcium citrate)

  Mrv0541 02241214562D          

 29 24  0  0  0  0            999 V2000
   -1.1147   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2310   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.2909   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  3  27   2  28   2  29   2
M  END
> <DATABASE_ID>
NP0336726

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2

> <INCHI_KEY>
FNAQSUUGMSOBHW-UHFFFAOYSA-N

> <FORMULA>
C12H16Ca3O14

> <MOLECULAR_WEIGHT>
504.481

> <EXACT_MASS>
503.941778685

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496409822238855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium bis(citric acid)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336726 (Calcium citrate)
Download
PDB for NP0336726 (Calcium citrate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.081  -1.881   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.805  -0.367   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.430  -0.091   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.182   0.459   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.182   1.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.557   1.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.520   0.735   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.035   1.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.668   2.110   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.246  -0.780   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.419   4.451   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.182   3.624   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.944   4.451   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.385  -1.753   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.660  -0.239   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.035   0.037   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.284   0.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.284   2.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.909   2.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.945   0.863   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.430   1.137   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.798   2.238   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.220  -0.652   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.046   4.578   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.284   3.752   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.522   4.578   0.000  0.00  0.00           O+0
HETATM   27 Ca   UNK     0      -4.372  -4.578   0.000  0.00  0.00          Ca+2
HETATM   28 Ca   UNK     0      -2.298  -4.578   0.000  0.00  0.00          Ca+2
HETATM   29 Ca   UNK     0      -0.543  -4.578   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9   12                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11   12                                                            
CONECT   12    5   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20                                                            
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24   25                                                            
CONECT   25   18   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   48    0
END

Download
3D PDB for NP0336726 (Calcium citrate)
Download
SMILES for NP0336726 (Calcium citrate)
[Ca++].[Ca++].[Ca++].OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O
Download
INCHI for NP0336726 (Calcium citrate)
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2
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View in JSmol
Synonyms
ValueSource
Calcium citric acidGenerator
Chemical FormulaC12H16Ca3O14
Average Mass504.4810 Da
Monoisotopic Mass503.94178 Da
IUPAC Nametricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
Traditional Nametricalcium bis(citric acid)
CAS Registry NumberNot Available
SMILES
[Ca++].[Ca++].[Ca++].OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2
InChI KeyFNAQSUUGMSOBHW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Hydroxy acid
    • 

  • Alpha-hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013368  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium citrate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available