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Showing NP-Card for Calcium myristate (NP0338522)

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Record Information
Version2.0
Created at2024-09-11 15:52:27 UTC
Updated at2024-09-11 15:52:27 UTC
NP-MRD IDNP0338522
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium myristate
DescriptionCalcium myristate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Calcium myristate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338522 (Calcium myristate)


  Mrv0541 02241221222D          

 33 30  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   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -3.1453    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  3   1   2   2  -1  18  -1
M  END
Download

3D MOL for NP0338522 (Calcium myristate)

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3D SDF for NP0338522 (Calcium myristate)

  Mrv0541 02241221222D          

 33 30  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   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -3.1453    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -3.1453    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  3   1   2   2  -1  18  -1
M  END
> <DATABASE_ID>
NP0338522

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C14H28O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2

> <INCHI_KEY>
LSFBQOPXRBJSSI-UHFFFAOYSA-L

> <FORMULA>
C28H54CaO4

> <MOLECULAR_WEIGHT>
494.804

> <EXACT_MASS>
494.364801371

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.62147968814441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium ditetradecanoate

> <ALOGPS_LOGP>
9.93

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-7.42

> <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>
78.7187

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dimyristate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338522 (Calcium myristate)
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PDB for NP0338522 (Calcium myristate)
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  -0.481   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.829   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   0.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295  -0.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   0.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962  -0.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   0.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629  -0.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297  -0.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.630   0.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.964  -0.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.298   0.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.631  -0.481   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.836  -5.871   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0      -7.502  -5.101   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.502  -3.561   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.168  -5.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.835  -5.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.501  -5.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.167  -5.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.833  -5.871   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.500  -5.101   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.834  -5.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.168  -5.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.501  -5.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.835  -5.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.169  -5.871   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.502  -5.101   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.836  -5.871   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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   60    0
END

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3D PDB for NP0338522 (Calcium myristate)
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SMILES for NP0338522 (Calcium myristate)
[Ca++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O
Download
INCHI for NP0338522 (Calcium myristate)
InChI=1S/2C14H28O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2
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View in JSmol
Synonyms
ValueSource
Calcium myristic acidGenerator
Chemical FormulaC28H54CaO4
Average Mass494.8040 Da
Monoisotopic Mass494.36480 Da
IUPAC Namecalcium ditetradecanoate
Traditional Namecalcium dimyristate
CAS Registry NumberNot Available
SMILES
[Ca++].CCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C14H28O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2
InChI KeyLSFBQOPXRBJSSI-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Straight chain fatty acid
    • 

  • 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
logP9.93ALOGPS
logP5.37ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity78.72 m³·mol⁻¹ChemAxon
Polarizability29.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009057  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27178  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available