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Showing NP-Card for Aluminum caprate (NP0338578)

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Record Information
Version2.0
Created at2024-09-11 16:09:58 UTC
Updated at2024-09-11 16:09:58 UTC
NP-MRD IDNP0338578
Secondary Accession NumbersNone
Natural Product Identification
Common NameAluminum caprate
DescriptionAluminum 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. Aluminum caprate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338578 (Aluminum caprate)


  Mrv0541 02241221382D          

 37 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  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
    5.9319   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6464   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  4   1   3   2  -1  14  -1  26  -1
M  END
Download

3D MOL for NP0338578 (Aluminum caprate)

Download
3D SDF for NP0338578 (Aluminum caprate)

  Mrv0541 02241221382D          

 37 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  1  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
    5.9319   -3.1625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6464   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  4   1   3   2  -1  14  -1  26  -1
M  END
> <DATABASE_ID>
NP0338578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Al+3].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3

> <INCHI_KEY>
ISGZBAMXNZISAX-UHFFFAOYSA-K

> <FORMULA>
C30H57AlO6

> <MOLECULAR_WEIGHT>
540.7515

> <EXACT_MASS>
540.397052997

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tridecanoate

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-7.51

> <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>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338578 (Aluminum caprate)
Download
PDB for NP0338578 (Aluminum 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 Al   UNK     0       0.000   0.000   0.000  0.00  0.00          Al+3
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
HETATM   26  O   UNK     0      11.073  -5.903   0.000  0.00  0.00           O-1
HETATM   27  C   UNK     0      12.407  -5.133   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.407  -3.593   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.740  -5.903   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.074  -5.133   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.408  -5.903   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.741  -5.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.075  -5.903   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.409  -5.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.742  -5.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.076  -5.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.410  -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                                                            
CONECT   26   27                                                            
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   66    0
END

Download
3D PDB for NP0338578 (Aluminum caprate)
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SMILES for NP0338578 (Aluminum caprate)
[Al+3].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O
Download
INCHI for NP0338578 (Aluminum caprate)
InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3
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View in JSmol
Synonyms
ValueSource
Aluminum capric acidGenerator
Chemical FormulaC30H57AlO6
Average Mass540.7515 Da
Monoisotopic Mass540.39705 Da
IUPAC Namealuminium(3+) ion tridecanoate
Traditional Namealuminium(3+) ion tridecanoate
CAS Registry NumberNot Available
SMILES
[Al+3].CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O.CCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3
InChI KeyISGZBAMXNZISAX-UHFFFAOYSA-K
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
    • 

  • Carboxylic acid salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic aluminium salt
    • 

  • 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
logP9.2ALOGPS
logP3.59ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity60.31 m³·mol⁻¹ChemAxon
Polarizability21.14 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 IDFDB008925  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16702495  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available