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Showing NP-Card for Calcium octadecanoate (NP0337835)

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Record Information
Version2.0
Created at2024-09-11 12:40:19 UTC
Updated at2024-09-11 12:40:19 UTC
NP-MRD IDNP0337835
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium octadecanoate
DescriptionCalcium octadecanoate 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 octadecanoate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337835 (Calcium octadecanoate)


  Mrv0541 02241218492D          

 41 38  0  0  0  0            999 V2000
   -6.4064    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7466    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    0.1233    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -6.4615   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6914   -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
 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
 18 20  2  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
 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
 39 41  2  0  0  0  0
M  CHG  3  19  -1  21   2  40  -1
M  END
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3D MOL for NP0337835 (Calcium octadecanoate)

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3D SDF for NP0337835 (Calcium octadecanoate)

  Mrv0541 02241218492D          

 41 38  0  0  0  0            999 V2000
   -6.4064    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    0.6067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7466    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    0.1233    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -6.4615   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064   -1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6914   -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
 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
 18 20  2  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
 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
 39 41  2  0  0  0  0
M  CHG  3  19  -1  21   2  40  -1
M  END
> <DATABASE_ID>
NP0337835

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

> <INCHI_KEY>
CJZGTCYPCWQAJB-UHFFFAOYSA-L

> <FORMULA>
C36H70CaO4

> <MOLECULAR_WEIGHT>
607.017

> <EXACT_MASS>
606.490001883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium dioctadecanoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.74

> <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>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(n-octadecanoate)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337835 (Calcium octadecanoate)
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PDB for NP0337835 (Calcium octadecanoate)
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     -11.959   1.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.624   1.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.290   1.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.955   1.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.621   1.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.286   1.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.952   1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.617   1.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.283   1.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.051   1.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.386   1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.720   1.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.055   1.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.389   1.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724   1.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.058   1.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.393   1.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.727   1.901   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.061   1.133   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      10.727   3.444   0.000  0.00  0.00           O+0
HETATM   21 Ca   UNK     0      10.796   0.230   0.000  0.00  0.00          Ca+2
HETATM   22  C   UNK     0     -12.061  -3.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.727  -2.675   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.393  -3.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.058  -2.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.724  -3.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.389  -2.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.055  -3.444   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.720  -2.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.386  -3.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.051  -2.675   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.283  -3.444   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.617  -2.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.952  -3.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.286  -2.675   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.621  -3.444   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.955  -2.675   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.290  -3.444   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.624  -2.675   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.959  -3.444   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      10.624  -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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   22   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   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   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   76    0
END

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3D PDB for NP0337835 (Calcium octadecanoate)
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SMILES for NP0337835 (Calcium octadecanoate)
[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Download
INCHI for NP0337835 (Calcium octadecanoate)
InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
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Synonyms
ValueSource
Calcium octadecanoic acidGenerator
Chemical FormulaC36H70CaO4
Average Mass607.0170 Da
Monoisotopic Mass606.49000 Da
IUPAC Namecalcium dioctadecanoate
Traditional Namecalcium bis(n-octadecanoate)
CAS Registry NumberNot Available
SMILES
[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
InChI KeyCJZGTCYPCWQAJB-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
    • 

  • 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
logP10.85ALOGPS
logP7.15ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.16 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 IDFDB011517  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15324  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available