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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-15 12:12:16 UTC

Update Date

2023-02-21 17:17:26 UTC

HMDB ID

HMDB0010724

Secondary Accession Numbers

HMDB10724

Metabolite Identification

Common Name

3-Oxodecanoic acid

Description

3-Oxodecanoic acid, also known as 3-oxodecanoate or beta-ketocapric acid, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxodecanoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, 3-oxodecanoic acid participates in a number of enzymatic reactions. In particular, 3-oxodecanoic acid can be biosynthesized from caprylic acid and malonic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-oxodecanoic acid can be converted into (R)-3-hydroxydecanoic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In humans, 3-oxodecanoic acid is involved in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl- synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis.

Structure

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

HMDB0010724
     RDKit          3D
3-Oxodecanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.4703   -0.1989   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.4944    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0661   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.3470    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.0968    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.1403    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.3579   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.1706    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2811    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.5778   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.4302    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    1.5042    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.7763    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.6568    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.0715   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -1.1066   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.5687    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.0568    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -0.6556   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.9952   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2205    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.4145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.5048   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.1506   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.2287    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.3632    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.4783   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0686   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.6733   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.0066   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.9586    0.7962 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  2  0
  8 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
  2 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
  7 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
M  END

HMDB0010724
     RDKit          3D
3-Oxodecanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.4703   -0.1989   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.4944    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0661   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.3470    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.0968    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.1403    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.3579   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.1706    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2811    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.5778   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.4302    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    1.5042    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.7763    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.6568    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.0715   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -1.1066   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.5687    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.0568    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -0.6556   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.9952   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2205    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.4145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.5048   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.1506   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.2287    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.3632    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.4783   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0686   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.6733   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.0066   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.9586    0.7962 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  2  0
  8 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
  2 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
  7 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
M  END

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      17.635 -11.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.969 -10.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.303 -11.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.636 -10.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.970 -11.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.304 -10.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.637 -11.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.971 -10.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.305 -11.069   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.639 -10.299   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.305 -12.609   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.637 -12.609   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.302 -10.299   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0010724
HETATM    1  C1  UNL     1      -5.470  -0.199  -0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.294  -0.494   0.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.016  -0.066  -0.076  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.788  -0.347   0.762  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.591   0.097   0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.717  -0.140   0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.816   0.358  -0.189  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.167   0.171   0.406  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.323  -0.281   1.517  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.308   0.578  -0.462  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.625   0.430   0.177  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.278   1.504   0.444  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.192  -0.776   0.503  1.00  0.00           O  
HETATM   14  H1  UNL     1      -6.081   0.657   0.118  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.150   0.071  -1.285  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.107  -1.107  -0.333  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.269  -1.569   0.865  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.410   0.057   1.580  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.971  -0.656  -1.030  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.038   0.995  -0.401  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.933   0.221   1.715  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.770  -1.415   1.055  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.544  -0.505  -0.942  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.689   1.151  -0.271  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.901  -1.229   0.898  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.758   0.363   1.718  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.718   1.478  -0.339  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.763  -0.069  -1.183  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.149   1.673  -0.667  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.285   0.007  -1.436  1.00  0.00           H  
HETATM   31  H18 UNL     1       7.120  -0.959   0.796  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   10
CONECT   10   11   29   30
CONECT   11   12   12   13
CONECT   13   31
END

HMDB0010724
     RDKit          3D
3-Oxodecanoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.4703   -0.1989   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.4944    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.0661   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.3470    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.0968    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.1403    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    0.3579   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.1706    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2811    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.5778   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.4302    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    1.5042    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.7763    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.6568    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.0715   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -1.1066   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.5687    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.0568    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -0.6556   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.9952   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.2205    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.4145    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.5048   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.1506   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.2287    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.3632    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.4783   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -0.0686   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.6733   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.0066   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.9586    0.7962 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  2  0
  8 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
  2 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
  7 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Oxodecanoate	Generator
3-Ketodecanoic acid	HMDB
3-Oxocapric acid	HMDB
beta-Ketocapric acid	HMDB
beta-Ketodecanoic acid	HMDB
beta-Oxodecanoic acid	HMDB
3-Ketodecanoate	HMDB
3-Oxocaprate	HMDB
b-Ketocaprate	HMDB
b-Ketocapric acid	HMDB
beta-Ketocaprate	HMDB
Β-ketocaprate	HMDB
Β-ketocapric acid	HMDB
b-Ketodecanoate	HMDB
b-Ketodecanoic acid	HMDB
beta-Ketodecanoate	HMDB
Β-ketodecanoate	HMDB
Β-ketodecanoic acid	HMDB
b-Oxodecanoate	HMDB
b-Oxodecanoic acid	HMDB
beta-Oxodecanoate	HMDB
Β-oxodecanoate	HMDB
Β-oxodecanoic acid	HMDB

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

3-oxodecanoic acid

Traditional Name

3-oxodecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)

InChI Key

YXTHWTPUTHTODU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Beta-keto acid
1,3-dicarbonyl compound
Beta-hydroxy ketone
Ketone
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

3-oxo monocarboxylic acid (CHEBI:37157 )
oxo fatty acid (CHEBI:37157 )
Oxo fatty acids (LMFA01060028 )

Ontology

Not Available

Not Available

Not Available

Not Available

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	0.39 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.92	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	50.17 m³·mol⁻¹	ChemAxon
Polarizability	21.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.381	31661259
DarkChem	[M-H]-	143.317	31661259
DeepCCS	[M+H]+	145.795	30932474
DeepCCS	[M-H]-	141.814	30932474
DeepCCS	[M-2H]-	179.157	30932474
DeepCCS	[M+Na]+	154.602	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.02 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5625 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.0 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2069.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	389.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	223.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	573.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	598.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1224.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1295.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	422.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	314.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	48.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxodecanoic acid	CCCCCCCC(=O)CC(O)=O	2597.7	Standard polar	33892256
3-Oxodecanoic acid	CCCCCCCC(=O)CC(O)=O	1418.1	Standard non polar	33892256
3-Oxodecanoic acid	CCCCCCCC(=O)CC(O)=O	1512.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxodecanoic acid,1TMS,isomer #1	CCCCCCCC(=O)CC(=O)O[Si](C)(C)C	1556.9	Semi standard non polar	33892256
3-Oxodecanoic acid,1TMS,isomer #2	CCCCCCCC(=CC(=O)O)O[Si](C)(C)C	1693.1	Semi standard non polar	33892256
3-Oxodecanoic acid,1TMS,isomer #3	CCCCCCC=C(CC(=O)O)O[Si](C)(C)C	1642.6	Semi standard non polar	33892256
3-Oxodecanoic acid,2TMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1721.4	Semi standard non polar	33892256
3-Oxodecanoic acid,2TMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1725.2	Standard non polar	33892256
3-Oxodecanoic acid,2TMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1724.6	Standard polar	33892256
3-Oxodecanoic acid,2TMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1707.6	Semi standard non polar	33892256
3-Oxodecanoic acid,2TMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1725.4	Standard non polar	33892256
3-Oxodecanoic acid,2TMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1745.6	Standard polar	33892256
3-Oxodecanoic acid,1TBDMS,isomer #1	CCCCCCCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	1775.4	Semi standard non polar	33892256
3-Oxodecanoic acid,1TBDMS,isomer #2	CCCCCCCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	1921.2	Semi standard non polar	33892256
3-Oxodecanoic acid,1TBDMS,isomer #3	CCCCCCC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	1882.0	Semi standard non polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2176.5	Semi standard non polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2117.9	Standard non polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2023.0	Standard polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2157.3	Semi standard non polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2122.1	Standard non polar	33892256
3-Oxodecanoic acid,2TBDMS,isomer #2	CCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2033.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-83ff5ecff744239360dd	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxodecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0076-9120000000-de558654aa558b779dcf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxodecanoic 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 - 3-Oxodecanoic acid 10V, Positive-QTOF	splash10-00kr-0900000000-62fce47e373a95c976a0	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Positive-QTOF	splash10-00rl-6900000000-2b38aa0e683ccc18cbae	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-72cf36b230641aae5250	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Negative-QTOF	splash10-000l-1900000000-0cee162f253fe64b7f55	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Negative-QTOF	splash10-052f-4900000000-4d1343dcb4fa11eb43ae	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Negative-QTOF	splash10-0a4l-9300000000-d439552084d000fb7654	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Negative-QTOF	splash10-000i-1900000000-2cdabb3d592eb4eea153	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Negative-QTOF	splash10-0a4i-9100000000-ec0d7aebae71346103d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-0a32d9e406e91b1c1387	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 10V, Positive-QTOF	splash10-0a6s-9300000000-f26e97062c7f6a7d05e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 20V, Positive-QTOF	splash10-0aov-9000000000-9d723b41bbc514fd2b47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxodecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-5a12c1a625e1296c6420	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	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

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Biosynthesis		Not Available

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

FDB027872

KNApSAcK ID

Not Available

Chemspider ID

4446109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282982

PDB ID

Not Available

ChEBI ID

37157

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Fatty acid synthase

General function:: Involved in transferase activity
Specific function:: Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:: FASN
Uniprot ID:: P49327
Molecular weight:: 273424.06

Enzyme Details

2. 3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: May play a role in the biosynthesis of lipoic acid as well as longer chain fatty acids required for optimal mitochondrial function.
Gene Name:: OXSM
Uniprot ID:: Q9NWU1
Molecular weight:: 40034.535

Showing metabocard for 3-Oxodecanoic acid (HMDB0010724)

MOL for HMDB0010724 (3-Oxodecanoic acid)

3D MOL for HMDB0010724 (3-Oxodecanoic acid)

3D SDF for HMDB0010724 (3-Oxodecanoic acid)

3D-SDF for HMDB0010724 (3-Oxodecanoic acid)

PDB for HMDB0010724 (3-Oxodecanoic acid)

3D PDB for HMDB0010724 (3-Oxodecanoic acid)

SMILES for HMDB0010724 (3-Oxodecanoic acid)

INCHI for HMDB0010724 (3-Oxodecanoic acid)

Structure for HMDB0010724 (3-Oxodecanoic acid)

3D Structure for HMDB0010724 (3-Oxodecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes