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Showing NP-Card for Calcium propionate (NP0338588)

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Record Information
Version2.0
Created at2024-09-11 16:13:31 UTC
Updated at2024-09-11 16:13:31 UTC
NP-MRD IDNP0338588
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium propionate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338588 (Calcium propionate)


  Mrv0541 02241221392D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
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3D MOL for NP0338588 (Calcium propionate)

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3D SDF for NP0338588 (Calcium propionate)

  Mrv0541 02241221392D          

 11  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2858   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
> <DATABASE_ID>
NP0338588

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2

> <INCHI_KEY>
BCZXFFBUYPCTSJ-UHFFFAOYSA-L

> <FORMULA>
C6H10CaO4

> <MOLECULAR_WEIGHT>
186.219

> <EXACT_MASS>
186.020499963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.838558432519619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dipropanoate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dipropionate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338588 (Calcium propionate)
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PDB for NP0338588 (Calcium propionate)
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 Ca   UNK     0       0.000   0.000   0.000  0.00  0.00          Ca+2
HETATM    2  O   UNK     0       3.740   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.074   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.074  -1.540   0.000  0.00  0.00           O-1
HETATM    5  C   UNK     0       6.407   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.867  -4.620   0.000  0.00  0.00           O-1
HETATM    8  C   UNK     0      -0.533  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.533  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.800  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.134  -5.390   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   16    0
END

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3D PDB for NP0338588 (Calcium propionate)
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SMILES for NP0338588 (Calcium propionate)
[Ca++].CCC([O-])=O.CCC([O-])=O
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INCHI for NP0338588 (Calcium propionate)
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
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Synonyms
ValueSource
Calcium propionic acidGenerator
Chemical FormulaC6H10CaO4
Average Mass186.2190 Da
Monoisotopic Mass186.02050 Da
IUPAC Namecalcium dipropanoate
Traditional Namecalcium dipropionate
CAS Registry NumberNot Available
SMILES
[Ca++].CCC([O-])=O.CCC([O-])=O
InChI Identifier
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
InChI KeyBCZXFFBUYPCTSJ-UHFFFAOYSA-L
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 carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid salts  
Alternative Parents
Substituents
  • Carboxylic acid salt
    • 

  • Organic calcium salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External Descriptors
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
logP1.19ALOGPS
logP0.48ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.11 m³·mol⁻¹ChemAxon
Polarizability6.84 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 IDFDB018481  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18379  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium propanoate  
METLIN IDNot Available
PubChem Compound19999  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available