MiMeDB: Showing metabocard for 3-Oxodecanoic acid (MMDBc0047809)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:42 UTC

Update Date

2022-09-01 01:59:26 UTC

Metabolite ID

MMDBc0047809

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

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

Molecular Formula

C₁₀H₁₈O₃

Average Mass

186.2481

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-83ff5ecff744239360dd	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0076-9120000000-de558654aa558b779dcf	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-62fce47e373a95c976a0	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00rl-6900000000-2b38aa0e683ccc18cbae	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-72cf36b230641aae5250	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-1900000000-0cee162f253fe64b7f55	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-4900000000-4d1343dcb4fa11eb43ae	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-d439552084d000fb7654	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-2cdabb3d592eb4eea153	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-ec0d7aebae71346103d2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-0a32d9e406e91b1c1387	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6s-9300000000-f26e97062c7f6a7d05e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aov-9000000000-9d723b41bbc514fd2b47	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-5a12c1a625e1296c6420	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191709	Fatty acid synthase	Enzyme	P49327	Homo sapiens
MMDBp0195915	3-oxoacyl-[acyl-carrier-protein] synthase, mitochondrial	Enzyme	Q9NWU1	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine 3-oxodecanoylcarnitine

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019690	Caprylic acid	3-Oxodecanoic acid	Not Available		PathBank	31602464
MMDBr0019691	3-Oxodecanoic acid	(R)-3-Hydroxydecanoic acid	Not Available		PathBank	31602464
MMDBr0038740	3-Oxodecanoyl-CoA	3-Oxodecanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0010724

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

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 3-Oxodecanoic acid (MMDBc0047809)

MOL for #<Metabolite:0x00007f5a90187238>

3D MOL for #<Metabolite:0x00007f5a90187238>

3D SDF for #<Metabolite:0x00007f5a90187238>

3D-SDF for #<Metabolite:0x00007f5a90187238>

PDB for #<Metabolite:0x00007f5a90187238>

3D PDB for #<Metabolite:0x00007f5a90187238>

SMILES for #<Metabolite:0x00007f5a90187238>

INCHI for #<Metabolite:0x00007f5a90187238>

Structure for #<Metabolite:0x00007f5a90187238>

3D Structure for #<Metabolite:0x00007f5a90187238>