Np mrd loader

Showing NP-Card for Calcium oleate (NP0338518)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:51:28 UTC
Updated at2024-09-11 15:51:28 UTC
NP-MRD IDNP0338518
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium oleate
DescriptionCalcium oleate 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 oleate is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338518 (Calcium oleate)


  Mrv0541 02241221192D          

 41 38  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    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297  -10.3125    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  2  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  3   1   2   2  -1  22  -1
M  END
Download

3D MOL for NP0338518 (Calcium oleate)

Download
3D SDF for NP0338518 (Calcium oleate)

  Mrv0541 02241221192D          

 41 38  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    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297  -10.3125    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  2  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  3   1   2   2  -1  22  -1
M  END
> <DATABASE_ID>
NP0338518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].CCCCCCCC\C=C\CCCCCCCC([O-])=O.CCCCCCCC\C=C\CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9+;

> <INCHI_KEY>
ZCZLQYAECBEUBH-JGMJEEPBSA-L

> <FORMULA>
C36H66CaO4

> <MOLECULAR_WEIGHT>
602.985

> <EXACT_MASS>
602.458701755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17911489417111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((9E)-octadec-9-enoate)

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.2393

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dielaidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338518 (Calcium oleate)
Download
PDB for NP0338518 (Calcium oleate)
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   2.310   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.296   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.629   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.963   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.297   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.630   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.630   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.964  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.964  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.298  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.298  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.631  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.631  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.403 -10.010   0.000  0.00  0.00           O-1
HETATM   23  C   UNK     0      -9.069 -10.780   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.069 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.735 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.402 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.068 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.734 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.401 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.067 -10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.267 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.600 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.934 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.268 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.268 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.601 -13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.601 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.935 -15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.935 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.269 -17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.269 -19.250   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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   76    0
END

Download
3D PDB for NP0338518 (Calcium oleate)
Download
SMILES for NP0338518 (Calcium oleate)
[Ca++].CCCCCCCC\C=C\CCCCCCCC([O-])=O.CCCCCCCC\C=C\CCCCCCCC([O-])=O
Download
INCHI for NP0338518 (Calcium oleate)
InChI=1S/2C18H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9+;
Download
View in JSmol
Synonyms
ValueSource
Calcium oleic acidGenerator
Chemical FormulaC36H66CaO4
Average Mass602.9850 Da
Monoisotopic Mass602.45870 Da
IUPAC Namecalcium bis((9E)-octadec-9-enoate)
Traditional Namecalcium dielaidate
CAS Registry NumberNot Available
SMILES
[Ca++].CCCCCCCC\C=C\CCCCCCCC([O-])=O.CCCCCCCC\C=C\CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C18H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9+;
InChI KeyZCZLQYAECBEUBH-JGMJEEPBSA-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
    • 

  • Unsaturated 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
logP10.67ALOGPS
logP6.78ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity98.24 m³·mol⁻¹ChemAxon
Polarizability37.18 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 IDFDB009058  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433167  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available