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Showing NP-Card for Magnesium dodecanoate (NP0336741)

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Record Information
Version2.0
Created at2024-09-11 07:38:23 UTC
Updated at2024-09-11 07:38:24 UTC
NP-MRD IDNP0336741
Secondary Accession NumbersNone
Natural Product Identification
Common NameMagnesium dodecanoate
DescriptionMagnesium dodecanoate 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. Magnesium dodecanoate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336741 (Magnesium dodecanoate)


  Mrv0541 02241214582D          

 29 26  0  0  0  0            999 V2000
   -4.8003    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0634    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5364    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 12 14  2  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  3  13  -1  15   2  28  -1
M  END
Download

3D MOL for NP0336741 (Magnesium dodecanoate)

Download
3D SDF for NP0336741 (Magnesium dodecanoate)

  Mrv0541 02241214582D          

 29 26  0  0  0  0            999 V2000
   -4.8003    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0634    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.5364    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -4.7728   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 12 14  2  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  3  13  -1  15   2  28  -1
M  END
> <DATABASE_ID>
NP0336741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C12H24O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2

> <INCHI_KEY>
BJZBHTNKDCBDNQ-UHFFFAOYSA-L

> <FORMULA>
C24H46MgO4

> <MOLECULAR_WEIGHT>
422.925

> <EXACT_MASS>
422.324651858

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37436471370939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion didodecanoate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-7.16

> <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>
69.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion dilaurate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336741 (Magnesium dodecanoate)
Download
PDB for NP0336741 (Magnesium dodecanoate)
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  C   UNK     0      -8.961   1.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.626   1.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.292   1.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.957   1.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.623   1.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.288   1.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.954   1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.380   1.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.715   1.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.049   1.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.384   1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.718   1.901   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.053   1.133   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       5.718   3.444   0.000  0.00  0.00           O+0
HETATM   15 Mg   UNK     0       8.961   1.001   0.000  0.00  0.00          Mg+2
HETATM   16  C   UNK     0      -8.909  -3.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.575  -2.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.240  -3.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.906  -2.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.571  -3.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.237  -2.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.903  -3.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.432  -2.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.766  -3.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.101  -2.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.435  -3.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.769  -2.675   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.104  -3.444   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       5.769  -1.133   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   16   17                                                            
CONECT   17   16   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   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   52    0
END

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3D PDB for NP0336741 (Magnesium dodecanoate)
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SMILES for NP0336741 (Magnesium dodecanoate)
[Mg++].CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O
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INCHI for NP0336741 (Magnesium dodecanoate)
InChI=1S/2C12H24O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2
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Synonyms
ValueSource
Magnesium dodecanoic acidGenerator
Lauric acid, barium and cadmium salt (4:1:1)MeSH
Lauric acid, calcium saltMeSH
Sodium laurateMeSH
Lauric acid, ammonium saltMeSH
Lauric acid, magnesium saltMeSH
Lauric acid, potassium saltMeSH
Potassium laurateMeSH
Lauric acidMeSH
Lauric acid, nickel(2+) saltMeSH
Sodium dodecanoateMeSH
Dodecanoic acidMeSH
Lauric acid, lithium saltMeSH
Lauric acid, sodium saltMeSH
Chemical FormulaC24H46MgO4
Average Mass422.9250 Da
Monoisotopic Mass422.32465 Da
IUPAC Namemagnesium(2+) ion didodecanoate
Traditional Namemagnesium(2+) ion dilaurate
CAS Registry NumberNot Available
SMILES
[Mg++].CCCCCCCCCCCC([O-])=O.CCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C12H24O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2
InChI KeyBJZBHTNKDCBDNQ-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
    • 

  • 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
logP9.13ALOGPS
logP4.48ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity69.52 m³·mol⁻¹ChemAxon
Polarizability25.37 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 IDFDB011453  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61320  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available