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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2023-02-21 17:16:22 UTC

HMDB ID

HMDB0002373

Secondary Accession Numbers

HMDB02373

Metabolite Identification

Common Name

4,6-Dimethylnonanoic acid

Description

4,6-Dimethylnonanoic acid is produced in the peroxisomes from pristanic acid (where undergoes three cycles of β-oxidation) and then exported to the mitochondria or hydrolyzed by an acyl-CoA thioesterase and transported to the mitochondrion, followed by reactivation to its CoA-ester inside the mitochondria for full oxidation to CO2 and H2O. (PMID: 11785945 ).

Structure

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

HMDB0002373
     RDKit          3D
4,6-Dimethylnonanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9089   -1.0190   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.2506    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.4141   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.1787    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1067   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.1507    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.4336   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.7696   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.4185   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    0.8731    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.7220    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.3597    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.7639    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.9008    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -0.9254   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.1679   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.4071    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    1.5002   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    2.3275    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    1.2861   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.1683    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.5723    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.0541   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.6959   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    0.7513    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0196    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.3486   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.3296   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.6674   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.4424   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.6907   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.2090    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.1499    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.7149   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.6852    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END

HMDB0002373
     RDKit          3D
4,6-Dimethylnonanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9089   -1.0190   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.2506    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.4141   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.1787    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1067   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.1507    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.4336   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.7696   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.4185   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    0.8731    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.7220    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.3597    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.7639    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.9008    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -0.9254   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.1679   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.4071    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    1.5002   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    2.3275    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    1.2861   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.1683    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.5723    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.0541   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.6959   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    0.7513    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0196    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.3486   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.3296   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.6674   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.4424   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.6907   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.2090    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.1499    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.7149   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.6852    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3b,7a-Dihydroxy-cholenoic acid sulfate.mol        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.668   1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.002  -0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    8                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0002373
HETATM    1  C1  UNL     1      -3.909  -1.019  -0.016  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.379   0.251   0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.708   1.414  -0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.923   0.179   0.945  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.027  -0.107  -0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.400  -0.151   0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.377  -0.434  -0.809  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.058  -1.770  -1.436  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.800  -0.419  -0.391  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.279   0.873   0.178  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.712   0.722   0.544  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.327  -0.360   0.362  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.454   1.764   1.107  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.688  -1.901   0.613  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.034  -0.925  -0.006  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.629  -1.168  -1.073  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.937   0.407   1.545  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.814   1.500  -0.367  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.286   2.328   0.192  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.336   1.286  -1.328  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.640   1.168   1.361  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.765  -0.572   1.726  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.305  -1.054  -0.732  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.062   0.696  -0.981  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.607   0.751   0.862  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.446  -1.020   0.999  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.236   0.349  -1.590  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.276  -2.330  -0.916  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.783  -1.667  -2.510  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.965  -2.442  -1.441  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.469  -0.691  -1.232  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.994  -1.209   0.393  1.00  0.00           H  
HETATM   33  H20 UNL     1       2.749   1.150   1.126  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.224   1.715  -0.538  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.286   2.685   0.743  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   27
CONECT    8   28   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   35
END

HMDB0002373
     RDKit          3D
4,6-Dimethylnonanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9089   -1.0190   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    0.2506    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.4141   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.1787    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1067   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.1507    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.4336   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.7696   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.4185   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    0.8731    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.7220    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -0.3597    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.7639    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.9008    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -0.9254   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.1679   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.4071    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    1.5002   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    2.3275    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    1.2861   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    1.1683    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -0.5723    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.0541   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.6959   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    0.7513    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0196    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.3486   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.3296   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.6674   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.4424   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.6907   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.2090    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.1499    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.7149   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.6852    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,8-Dimethyl-nonanoic acid	ChEBI
4,8-Dimethyl-nonanoate	Generator
4,6-Dimethylnonanoate	Generator
4,8-Dimethylnonanoate	HMDB
4,8-Dimethylnonanoic acid	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

4,8-dimethylnonanoic acid

Traditional Name

4,8-dimethylnonanoic acid

CAS Registry Number

7540-70-7

SMILES

CC(C)CCCC(C)CCC(O)=O

InChI Identifier

InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)

InChI Key

VZPIUNDOWLDCTC-UHFFFAOYSA-N

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
Methyl-branched fatty acid
Branched 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:63864 )
branched-chain fatty acid (CHEBI:63864 )
Branched fatty acids (LMFA01020288 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002373)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002373)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002373)

Source

Endogenous

Endogenous (HMDB: HMDB0002373)

Animal

Animal (HMDB: HMDB0002373)

Exogenous

Food

Food (HMDB: HMDB0002373)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002373)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002373)

Lipid metabolism pathway (HMDB: HMDB0002373)

Cellular process

Cell signaling (HMDB: HMDB0002373)

Biochemical process

Lipid transport (HMDB: HMDB0002373)

Role

Biological role

Energy source (HMDB: HMDB0002373)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002373)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.86	ALOGPS
logP	3.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.28	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	7	ChemAxon
Refractivity	53.97 m³·mol⁻¹	ChemAxon
Polarizability	22.99 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.68	31661259
DarkChem	[M-H]-	142.848	31661259
DeepCCS	[M+H]+	145.609	30932474
DeepCCS	[M-H]-	141.681	30932474
DeepCCS	[M-2H]-	179.031	30932474
DeepCCS	[M+Na]+	154.696	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Dimethylnonanoic acid	CC(C)CCCC(C)CCC(O)=O	2252.9	Standard polar	33892256
4,6-Dimethylnonanoic acid	CC(C)CCCC(C)CCC(O)=O	1351.3	Standard non polar	33892256
4,6-Dimethylnonanoic acid	CC(C)CCCC(C)CCC(O)=O	1412.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6-Dimethylnonanoic acid,1TMS,isomer #1	CC(C)CCCC(C)CCC(=O)O[Si](C)(C)C	1463.9	Semi standard non polar	33892256
4,6-Dimethylnonanoic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C	1688.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dimethylnonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kfx-9600000000-1bd8a7bd6e048ac133c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dimethylnonanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9310000000-3b74350fd0a3aff4d927	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dimethylnonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 10V, Positive-QTOF	splash10-014i-0900000000-0edfc9e9815787a6b268	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 20V, Positive-QTOF	splash10-066u-5900000000-af6dd2960ceb85267f3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-dcda2b36bf23de08ea6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-ab8c8aa7c0bd3c6d68b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 20V, Negative-QTOF	splash10-00ku-1900000000-ddc0070ed6d0ea7fc27e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 40V, Negative-QTOF	splash10-0a4l-9400000000-9e2f70863aad68705012	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 10V, Positive-QTOF	splash10-00ei-9400000000-5f602d83eec71a6230af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 20V, Positive-QTOF	splash10-05mx-9000000000-8806c95c05bf425d1559	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-630ed9fcdfec85d2ecb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-1d1d4e785d40d3c134c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 20V, Negative-QTOF	splash10-000i-0900000000-b0042def4c258a61c41e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dimethylnonanoic acid 40V, Negative-QTOF	splash10-05mp-9400000000-9ca4bcaf2dd7f6925a37	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022984

KNApSAcK ID

Not Available

Chemspider ID

12283491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13628864

PDB ID

Not Available

ChEBI ID

63864

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Svishchuk, A. A.; Nikitenko, V. G. Synthesis of 4,8-dimethylnonanoic acid and some of its derivatives. Ukrainskii Khimicheskii Zhurnal (Russian Edition) (1976), 42(12), 1297-8.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ofman R, el Mrabet L, Dacremont G, Spijer D, Wanders RJ: Demonstration of dimethylnonanoyl-CoA thioesterase activity in rat liver peroxisomes followed by purification and molecular cloning of the thioesterase involved. Biochem Biophys Res Commun. 2002 Jan 18;290(2):629-34. [PubMed:11785945 ]

Showing metabocard for 4,6-Dimethylnonanoic acid (HMDB0002373)

MOL for HMDB0002373 (4,6-Dimethylnonanoic acid)

3D MOL for HMDB0002373 (4,6-Dimethylnonanoic acid)

3D SDF for HMDB0002373 (4,6-Dimethylnonanoic acid)

3D-SDF for HMDB0002373 (4,6-Dimethylnonanoic acid)

PDB for HMDB0002373 (4,6-Dimethylnonanoic acid)

3D PDB for HMDB0002373 (4,6-Dimethylnonanoic acid)

SMILES for HMDB0002373 (4,6-Dimethylnonanoic acid)

INCHI for HMDB0002373 (4,6-Dimethylnonanoic acid)

Structure for HMDB0002373 (4,6-Dimethylnonanoic acid)

3D Structure for HMDB0002373 (4,6-Dimethylnonanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra