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Showing NP-Card for Calcium caprate (NP0338558)

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Record Information
Version2.0
Created at2024-09-11 16:02:38 UTC
Updated at2024-09-11 16:02:38 UTC
NP-MRD IDNP0338558
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium caprate
DescriptionCalcium caprate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Calcium caprate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338558 (Calcium caprate)


  Mrv0541 02241221302D          

 25 22  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
    2.1214   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  3   1   2   2  -1  14  -1
M  END
Download

3D MOL for NP0338558 (Calcium caprate)

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3D SDF for NP0338558 (Calcium caprate)

  Mrv0541 02241221302D          

 25 22  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
    2.1214   -0.2750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  3   1   2   2  -1  14  -1
M  END
> <DATABASE_ID>
NP0338558

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10(11)12;/h2*2-9H2,1H3,(H,11,12);/q;;+2/p-2

> <INCHI_KEY>
FKYAWWVVKRUUFY-UHFFFAOYSA-L

> <FORMULA>
C20H38CaO4

> <MOLECULAR_WEIGHT>
382.591

> <EXACT_MASS>
382.239600859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium didecanoate

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.314699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium didecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338558 (Calcium caprate)
Download
PDB for NP0338558 (Calcium caprate)
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       3.960  -0.513   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.257   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.797   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295  -0.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962  -0.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629  -0.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297  -0.513   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.224  -5.903   0.000  0.00  0.00           O-1
HETATM   15  C   UNK     0      -4.890  -5.133   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.890  -3.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.557  -5.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.223  -5.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.889  -5.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.445  -5.133   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.778  -5.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.112  -5.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.446  -5.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.779  -5.133   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.113  -5.903   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   44    0
END

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3D PDB for NP0338558 (Calcium caprate)
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SMILES for NP0338558 (Calcium caprate)
[Ca++].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O
Download
INCHI for NP0338558 (Calcium caprate)
InChI=1S/2C10H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10(11)12;/h2*2-9H2,1H3,(H,11,12);/q;;+2/p-2
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View in JSmol
Synonyms
ValueSource
Calcium capric acidGenerator
Chemical FormulaC20H38CaO4
Average Mass382.5910 Da
Monoisotopic Mass382.23960 Da
IUPAC Namecalcium didecanoate
Traditional Namecalcium didecanoate
CAS Registry NumberNot Available
SMILES
[Ca++].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C10H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10(11)12;/h2*2-9H2,1H3,(H,11,12);/q;;+2/p-2
InChI KeyFKYAWWVVKRUUFY-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Carboxylic acid salt
    • 

  • Organic calcium salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP7.7ALOGPS
logP3.59ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity60.31 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009051  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61674  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available