NP-MRD: Showing NP-Card for Dodecanoic acid (NP0001225)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-03 04:17:10 UTC

NP-MRD ID

NP0001225

Natural Product DOI

https://doi.org/10.57994/0943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dodecanoic acid

Description

Lauric acid, or dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odor of bay oil. Lauric acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0000638
     RDKit          3D
Dodecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3022    0.8750   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.2682   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8960    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.6543    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.1594    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0059    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.5124   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.7320    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -0.5487    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.2690    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.2576    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -0.6556   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -1.7578   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -0.2695   -1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.9231   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.2317   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.0422   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -0.0323   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.0649    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -1.3570    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.7130   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -1.5760    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    0.1576    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.9014   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.7476   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.9636    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.7640    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2523   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4786   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.0547   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.4952    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.3846    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.8181    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.2263    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.4514    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.2355   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.3622    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    0.4674   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
M  END

HMDB0000638
     RDKit          3D
Dodecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3022    0.8750   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.2682   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8960    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.6543    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.1594    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0059    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.5124   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.7320    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -0.5487    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.2690    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.2576    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -0.6556   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -1.7578   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -0.2695   -1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.9231   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.2317   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.0422   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -0.0323   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.0649    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -1.3570    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.7130   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -1.5760    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    0.1576    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.9014   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.7476   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.9636    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.7640    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2523   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4786   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.0547   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.4952    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.3846    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.8181    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.2263    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.4514    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.2355   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.3622    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    0.4674   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       5.962  -0.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.628   0.444   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.295  -0.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.961   0.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.627  -0.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.706   0.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.040  -0.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.374   0.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.708  -0.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.041   0.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.375  -0.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.709   0.444   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.043  -0.326   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.709   1.984   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   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0000638
HETATM    1  C1  UNL     1      -4.302   0.875  -1.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.951   0.268  -0.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.242  -0.896   0.470  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.895  -0.654   1.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.878  -0.159   0.094  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.502   0.006   0.794  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.422   0.512  -0.294  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.826   0.732   0.232  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.424  -0.549   0.773  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.811  -0.269   1.274  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.743   0.258   0.216  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.934  -0.656  -0.912  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.378  -1.758  -0.964  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.765  -0.270  -1.951  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.928   1.923  -1.165  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.590   0.232  -1.863  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.135   1.042  -2.096  1.00  0.00           H  
HETATM   18  H4  UNL     1      -6.028  -0.032  -0.338  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.068   1.065   0.645  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.871  -1.357   1.298  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.165  -1.713  -0.331  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.509  -1.576   1.575  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.004   0.158   1.838  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.078   0.901  -0.240  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.692  -0.748  -0.804  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.191  -0.964   1.219  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.562   0.764   1.590  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.404  -0.252  -1.097  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.003   1.479  -0.635  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.468   1.055  -0.605  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.742   1.495   1.031  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.336  -1.385   0.078  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.784  -0.818   1.662  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.192  -1.226   1.709  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.712   0.451   2.112  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.449   1.235  -0.168  1.00  0.00           H  
HETATM   37  H23 UNL     1       5.752   0.362   0.715  1.00  0.00           H  
HETATM   38  H24 UNL     1       6.451   0.467  -1.824  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   13   14
CONECT   14   38
END

HMDB0000638
     RDKit          3D
Dodecanoic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3022    0.8750   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.2682   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8960    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.6543    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.1594    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0059    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.5124   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.7320    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -0.5487    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -0.2690    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    0.2576    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -0.6556   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -1.7578   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -0.2695   -1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.9231   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.2317   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    1.0422   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277   -0.0323   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.0649    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -1.3570    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.7130   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -1.5760    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    0.1576    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.9014   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.7476   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.9636    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.7640    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2523   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4786   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.0547   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.4952    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -1.3846    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.8181    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.2263    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.4514    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.2355   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.3622    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    0.4674   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
1-Undecanecarboxylic acid	ChEBI
ABL	ChEBI
C12 Fatty acid	ChEBI
C12:0	ChEBI
CH3-[CH2]10-COOH	ChEBI
Coconut oil fatty acids	ChEBI
DAO	ChEBI
Dodecoic acid	ChEBI
Dodecylcarboxylate	ChEBI
Dodecylic acid	ChEBI
Duodecyclic acid	ChEBI
Duodecylic acid	ChEBI
Lauric acid	ChEBI
Laurinsaeure	ChEBI
Laurostearic acid	ChEBI
N-Dodecanoic acid	ChEBI
Undecane-1-carboxylic acid	ChEBI
Vulvic acid	ChEBI
Dodecanoate	Kegg
1-Undecanecarboxylate	Generator
Dodecoate	Generator
Dodecylcarboxylic acid	Generator
Dodecylate	Generator
Duodecyclate	Generator
Duodecylate	Generator
Laate	Generator
Laic acid	Generator
Laurostearate	Generator
N-Dodecanoate	Generator
Undecane-1-carboxylate	Generator
Vulvate	Generator
Aliphat no. 4	HMDB
Edenor C 1298-100	HMDB
Emery 651	HMDB
Hystrene 9512	HMDB
Kortacid 1299	HMDB
Laurate	HMDB
Lunac L 70	HMDB
Lunac L 98	HMDB
Neo-fat 12	HMDB
Neo-fat 12-43	HMDB
Nissan naa 122	HMDB
Philacid 1200	HMDB
Prifac 2920	HMDB
Univol u 314	HMDB
1-Dodecanoic acid	HMDB
FA(12:0)	HMDB
Dodecanoic acid	PhytoBank

Chemical Formula

C₁₂H₂₄O₂

Average Mass

200.3178 Da

Monoisotopic Mass

200.17763 Da

IUPAC Name

dodecanoic acid

Traditional Name

lauric acid

CAS Registry Number

143-07-7

SMILES

CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

InChI Key

POULHZVOKOAJMA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acanthophora spicifera	LOTUS Database	35616633
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Aesculus hippocastanum	LOTUS Database	35616633
Agaricus bisporus	FooDB	DTU Food
Agave	FooDB	FooDB
Agave decipiens	LOTUS Database	35616633
Ailuropoda melanoleuca	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	DTU Food
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Allium tuberosum	FooDB	FooDB
Aloe vera var.chinensis	KNApSAcK Database	22123792
Aloysia triphylla	FooDB	FooDB
Alpinia latilabris	LOTUS Database	35616633
Althaea officinalis	LOTUS Database	35616633
Amaranthus	FooDB	USDA
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Angelica keiskei	FooDB	FooDB
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	KNApSAcK Database	22123792
Anthriscus cerefolium	FooDB	DTU Food
Apis cerana	LOTUS Database	35616633
Apium graveolens	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Arctium lappa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Areca catechu	KNApSAcK Database	22123792
Arisaema tortuosum	LOTUS Database	35616633
Armoracia rusticana	FooDB	DTU Food
Arnica montana	LOTUS Database	35616633
Artemisia dracunculus	FooDB	FooDB
Artemisia monosperma	LOTUS Database	35616633
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Astacidea	FooDB	DTU Food
Astragalus hamosus	LOTUS Database	35616633
Attalea colenda	LOTUS Database	35616633
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Azima tetracantha	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Bellis perennis	LOTUS Database	35616633
Belone belone	FooDB	DTU Food
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bison bison	FooDB	FooDB
Bocconia latisepala	LOTUS Database	35616633
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	DTU Food
Bos taurus X Bison bison	FooDB	USDA
Brachyura	FooDB	DTU Food
Brassica alboglabra	FooDB	FooDB
Brassica hirta	KNApSAcK Database	22123792
Brassica juncea	FooDB	USDA
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	DTU Food
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium album	LOTUS Database	35616633
Canarium ovatum	FooDB	FooDB
Canavalia ensiformis	LOTUS Database	35616633
Cancer magister	FooDB	USDA
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	DTU Food
Capparis spinosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capra aegagrus hircus	FooDB	USDA
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Caridea	FooDB	DTU Food
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	KNApSAcK Database	22123792
Carum carvi	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	DTU Food
Cassia javanica	LOTUS Database	35616633
Castanea	FooDB	DTU Food
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Catharanthus roseus	LOTUS Database	35616633
Cedrus libani	KNApSAcK Database	22123792
Celastrus paniculata	LOTUS Database	35616633
Celosia cristada	KNApSAcK Database	22123792
Centaurea atropurpurea	KNApSAcK Database	22123792
Ceratonia siliqua	FooDB	USDA
Cervidae	FooDB	USDA
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	USDA
Chlamydomonas reinhardtii	LOTUS Database	35616633
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	DTU Food
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum verum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Cleome amblyocarpa	LOTUS Database	35616633
Clupeinae	FooDB	DTU Food
Cocos nucifera	KNApSAcK Database	22123792
Codonopsis pilosula	KNApSAcK Database	22123792
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	DTU Food
Corchorus olitorius	FooDB	FooDB
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Corylus avellana	FooDB	FooDB
Crassostrea gigas	FooDB	USDA
Crassostrea virginica	FooDB	USDA
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Croton tiglium	KNApSAcK Database	22123792
Cryptostegia grandiflora	LOTUS Database	35616633
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita foetidissima	LOTUS Database	35616633
Cucurbita maxima	FooDB	DTU Food
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Cuphea carthagenensis	KNApSAcK Database	22123792
Curcuma longa	FooDB	FooDB
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	DTU Food
Cystoclonium purpureum	LOTUS Database	35616633
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	DTU Food
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	DTU Food
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dipteryx lacunifera	LOTUS Database	35616633
Dovyalis caffra	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Drymaria cordata	KNApSAcK Database	22123792
Duhaldea cappa	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeagnus angustifolia	LOTUS Database	35616633
Elaeis	FooDB	DTU Food
Elaeis guineensis	KNApSAcK Database	22123792
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Empetrum nigrum	FooDB	FooDB
Engraulidae	FooDB	DTU Food
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	USDA
Erigeron caucasicus	LOTUS Database	35616633
Erigeron philadelphicus	LOTUS Database	35616633
Eriobotrya japonica	FooDB	DTU Food
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Erucaria microcarpa	LOTUS Database	35616633
Eryngium foetidum	LOTUS Database	35616633
Erythroxylum monogynum	LOTUS Database	35616633
Esox lucius	FooDB	DTU Food
Etlingera elatior	LOTUS Database	35616633
Eucheuma	FooDB	DTU Food
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Euphausia superba	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Fernandoa adenophylla	LOTUS Database	35616633
Ficus carica	FooDB	DTU Food
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Garcinia mangostana	FooDB	FooDB
Gastropoda	FooDB	DTU Food
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	FooDB	DTU Food
Glycyrrhiza glabra	LOTUS Database	35616633
Gossypium	FooDB	DTU Food
Goupia glabra	LOTUS Database	35616633
Grifola frondosa	FooDB	FooDB
Gymnodinium nagasakiense	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hibiscus cannabinus	LOTUS Database	35616633
Hibiscus sabbariffa	FooDB	FooDB
Hibiscus sabdariffa	LOTUS Database	35616633
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hippophae rhamnoides	KNApSAcK Database	22123792
Holoptelea integrifolia	KNApSAcK Database	22123792
Hoplostethus atlanticus	FooDB	USDA
Hordeum vulgare	FooDB	DTU Food
Hypericum olympicum	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Ictalurus punctatus	FooDB	USDA
Illicium verum	FooDB	FooDB
Inula grandis	LOTUS Database	35616633
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	DTU Food
Ipomoea leptophylla	LOTUS Database	35616633
Irvingia gabonensis	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Jasminum azoricum L.	LOTUS Database	35616633
Juglans	FooDB	DTU Food
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca sativa	FooDB	DTU Food
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	DTU Food
Lantana camara	KNApSAcK Database	22123792
Lathyrus sativus	FooDB	FooDB
Laurus nobilis	KNApSAcK Database	22123792
Laurus nobilis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lens culinaris	FooDB	DTU Food
Lentinus edodes	FooDB	FooDB
Lepidium meyenii	LOTUS Database	35616633
Lepidium sativum	FooDB	DTU Food
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Levisticum officinale	FooDB	FooDB
Limanda limanda	FooDB	DTU Food
Lindera neesiana	LOTUS Database	35616633
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Litsea glutinosa	LOTUS Database	35616633
Lota lota	FooDB	DTU Food
Luffa aegyptiaca	FooDB	FooDB
Lumbricus terrestris	LOTUS Database	35616633
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Macadamia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	DTU Food
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mammea americana	FooDB	FooDB
Mandragora autumnalis	KNApSAcK Database	22123792
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Manihot esculenta	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	DTU Food
Melanitta fusca	FooDB	FooDB
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Merlangius merlangus	FooDB	DTU Food
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Mitracarpus hirtus	LOTUS Database	35616633
Molva molva	FooDB	DTU Food
Momordica charantia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Monteverdia ilicifolia	LOTUS Database	35616633
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa paradisiaca	LOTUS Database	35616633
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mytilidae	FooDB	DTU Food
Narthecium ossifragum	LOTUS Database	35616633
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Neolitsea aciculata	KNApSAcK Database	22123792
Neolitsea sericea	KNApSAcK Database	22123792
Nepeta cataria	LOTUS Database	35616633
Nepeta racemosa	LOTUS Database	35616633
Nephelium lappaceum	FooDB	FooDB
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Nigella sativa L	KNApSAcK Database	22123792
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	USDA
Ocimum basilicum	FooDB	FooDB
Octopus vulgaris	FooDB	DTU Food
Odocoileus	FooDB	FooDB
Oecophylla smaragdina	LOTUS Database	35616633
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	DTU Food
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Opuntia	FooDB	DTU Food
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	DTU Food
Osmeridae	FooDB	USDA
Ovis aries	FooDB	DTU Food
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Passiflora incarnata	LOTUS Database	35616633
Pastinaca sativa	FooDB	DTU Food
Pectinidae	FooDB	USDA
Pediomelum esculentum	FooDB	FooDB
Pelargonium endlicherianum	LOTUS Database	35616633
Pelargonium graveolens	LOTUS Database	35616633
Pentaclethra macrophylla	LOTUS Database	35616633
Perciformes	FooDB	DTU Food
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	DTU Food
Petasites hybridus	KNApSAcK Database	22123792
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	DTU Food
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	USDA
Phaseolus vulgaris	FooDB	DTU Food
Phasianidae	FooDB	USDA
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Photinia melanocarpa	FooDB	FooDB
Phyllanthus emblica	LOTUS Database	35616633
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	DTU Food
Pinus edulis	FooDB	FooDB
Pinus pumila	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Pinus sibirica	KNApSAcK Database	22123792
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Plumeria rubra	LOTUS Database	35616633
Pollachius	FooDB	DTU Food
Polygonum alpinum	FooDB	FooDB
Polygonum minus	KNApSAcK Database	22123792
Populus tremula	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Primula ovalifolia	Plant	KNApSAcK
Proiphys amboinensis	LOTUS Database	35616633
Prunus armeniaca	FooDB	DTU Food
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	DTU Food
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	DTU Food
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	KNApSAcK Database	22123792
Pyrus communis	FooDB	DTU Food
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Ranidae	FooDB	DTU Food
Raphanus sativus	FooDB	USDA
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Raphanus sativus var. sativus	FooDB	FooDB
Rehmannia glutinosa	KNApSAcK Database	22123792
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Rhodiola rosea	Plant	KNApSAcK
Rhodiola rosea L.	KNApSAcK Database	22123792
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rubia wallichiana	LOTUS Database	35616633
Rubia wallichiana DECNE	KNApSAcK Database	22123792
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Ruellia tuberosa	LOTUS Database	35616633
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	DTU Food
Rumex articus	FooDB	FooDB
Saccharina japonica	FooDB	DTU Food
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salmo salar	FooDB	USDA
Salmonella enterica	LOTUS Database	35616633
Salmonidae	FooDB	DTU Food
Salpa thompsoni	LOTUS Database	35616633
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Salvia elegans	FooDB	FooDB
Salvia fruticosa	LOTUS Database	35616633
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Santalum album	KNApSAcK Database	22123792
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Saussurea involucrata	LOTUS Database	35616633
Scolochloa festucacea	LOTUS Database	35616633
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Senecio adenotrichius	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633
Serenoa repens	LOTUS Database	35616633
Sesamum indicum	FooDB	DTU Food
Sesbania bispinosa	FooDB	FooDB
Sideritis taurica	LOTUS Database	35616633
Siluriformes	FooDB	DTU Food
Sinapis alba	FooDB	KNAPSACK
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	DTU Food
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	DTU Food
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	KNApSAcK Database	22123792
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Stenodus leucichthys	FooDB	USDA
Strombidae	FooDB	USDA
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	DTU Food
Syagrus romanzoffiana	LOTUS Database	35616633
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Terminalia pallida	LOTUS Database	35616633
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thunnus	FooDB	DTU Food
Thunnus albacares	FooDB	USDA
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tilia tomentosa	LOTUS Database	35616633
Tragopogon porrifolius	FooDB	FooDB
Tribulus terrestris	Plant	KNApSAcK
Trichodesma zeylanicum	LOTUS Database	35616633
Trichosanthes kirilowii	KNApSAcK Database	22123792
Trichosanthes rosthornii	KNApSAcK Database	22123792
Trifolium pratense	Plant	KNApSAcK
Trigonella foenum-graecum	FooDB	FooDB
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum aestivum	KNApSAcK Database	22123792
Triticum durum	FooDB	DTU Food
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Turnera ulmifolia	LOTUS Database	35616633
Typha angustifolia	FooDB	FooDB
Umbellularia californica	LOTUS Database	35616633
Vaccinium	FooDB	DTU Food
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	USDA
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	DTU Food
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	USDA
Ventilago denticulata	LOTUS Database	35616633
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Viburnum opulus	LOTUS Database	35616633
Vicia faba	FooDB	USDA
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	DTU Food
Vigna mungo	FooDB	USDA
Vigna radiata	FooDB	DTU Food
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	USDA
Vigna unguiculata ssp. unguiculata	FooDB	USDA
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Virola surinamensis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vitis	FooDB	DTU Food
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera	LOTUS Database	35616633
Vitis vinifera L.	FooDB	FooDB
Wolfiporia cocos	-	KNApSAcK
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zizania	FooDB	USDA
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Species Where Detected

Species Name	Source	Reference
Acantophora spicifera	KNApSAcK Database	22123792
Ganoderma lucidum	KNApSAcK Database	22123792
Homo sapiens (Skin)	KNApSAcK Database	22123792

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-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
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:30805 )
straight-chain saturated fatty acid (CHEBI:30805 )
Straight chain fatty acids (C02679 )
Saturated fatty acids (C02679 )
Straight chain fatty acids (LMFA01010012 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	44 - 46 °C	Not Available
Boiling Point	225.00 °C. @ 100.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0048 mg/mL	Not Available
LogP	4.60	Sangster, J. (1993). LOGKOW- a Databank of Evaluated Octanol-Water Partition Coefficients. Sangster Research Laboratories, Montreal.

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.68 m³·mol⁻¹	ChemAxon
Polarizability	25.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000638

DrugBank ID

DB03017

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

30805

Good Scents ID

rw1008181

References

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Hoffmann GF, Meier-Augenstein W, Stockler S, Surtees R, Rating D, Nyhan WL: Physiology and pathophysiology of organic acids in cerebrospinal fluid. J Inherit Metab Dis. 1993;16(4):648-69. [PubMed:8412012 ]
Amet Y, Berthou F, Fournier G, Dreano Y, Bardou L, Cledes J, Menez JF: Cytochrome P450 4A and 2E1 expression in human kidney microsomes. Biochem Pharmacol. 1997 Mar 21;53(6):765-71. [PubMed:9113097 ]
Smith SW, Anderson BD: Human skin permeability enhancement by lauric acid under equilibrium aqueous conditions. J Pharm Sci. 1995 May;84(5):551-6. [PubMed:7658343 ]
Powell PK, Wolf I, Lasker JM: Identification of CYP4A11 as the major lauric acid omega-hydroxylase in human liver microsomes. Arch Biochem Biophys. 1996 Nov 1;335(1):219-26. [PubMed:8914854 ]
Ryan MT, Chopra RK: The paradoxical effect of fatty acid on steroid-albumin interaction. Biochim Biophys Acta. 1976 Mar 18;427(1):337-49. [PubMed:1260006 ]
Amet Y, Berthou F, Baird S, Dreano Y, Bail JP, Menez JF: Validation of the (omega-1)-hydroxylation of lauric acid as an in vitro substrate probe for human liver CYP2E1. Biochem Pharmacol. 1995 Nov 27;50(11):1775-82. [PubMed:8615855 ]
Kitahara T, Koyama N, Matsuda J, Aoyama Y, Hirakata Y, Kamihira S, Kohno S, Nakashima M, Sasaki H: Antimicrobial activity of saturated fatty acids and fatty amines against methicillin-resistant Staphylococcus aureus. Biol Pharm Bull. 2004 Sep;27(9):1321-6. [PubMed:15340213 ]
Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Lauric Acid Diethanolamine Condensate (CAS NO. 120-40-1) in F344/N Rats and B6C3F1 Mice (Dermal Studies). Natl Toxicol Program Tech Rep Ser. 1999 Jul;480:1-200. [PubMed:12571683 ]
Amet Y, Berthou F, Menez JF: Simultaneous radiometric and fluorimetric detection of lauric acid metabolites using high-performance liquid chromatography following esterification with 4-bromomethyl-6,7-dimethoxycoumarin in human and rat liver microsomes. J Chromatogr B Biomed Appl. 1996 Jun 7;681(2):233-9. [PubMed:8811432 ]

Showing NP-Card for Dodecanoic acid (NP0001225)

MOL for NP0001225 (Dodecanoic acid)

3D MOL for NP0001225 (Dodecanoic acid)

3D SDF for NP0001225 (Dodecanoic acid)

3D-SDF for NP0001225 (Dodecanoic acid)

PDB for NP0001225 (Dodecanoic acid)

3D PDB for NP0001225 (Dodecanoic acid)

SMILES for NP0001225 (Dodecanoic acid)

INCHI for NP0001225 (Dodecanoic acid)

Structure for NP0001225 (Dodecanoic acid)

3D Structure for NP0001225 (Dodecanoic acid)