MiMeDB: Showing metabocard for 3-Oxododecanoic acid (MMDBc0047811)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:51 UTC

Update Date

2022-09-01 01:59:28 UTC

Metabolite ID

MMDBc0047811

Metabolite Identification

Common Name

3-Oxododecanoic acid

Description

3-Oxododecanoic acid, also known as 3-oxododecanoate, 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-Oxododecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxododecanoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, 3-oxododecanoic acid participates in a number of enzymatic reactions. In particular, 3-oxododecanoic acid can be biosynthesized from capric acid and malonic acid through its interaction with the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-oxododecanoic acid can be converted into (R)-3-hydroxydodecanoic acid; which is catalyzed by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In humans, 3-oxododecanoic acid is involved in fatty acid biosynthesis. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl- synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II.

Structure

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

HMDB0010727
     RDKit          3D
3-Oxododecanoic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.6808   -0.7893    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    0.1234    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.7487   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.0468   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.8222    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.5909    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    0.6723    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.5800   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.8678   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -0.0977    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3005    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.8662    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.2242   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.8835    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -2.7734   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.4194   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.8134    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.8222    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    0.8289   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    0.7448    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.5195    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.2298   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.6984   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7079   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.5515    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.1494    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    2.0849    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    2.3383   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.1608   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.0812    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.2660    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.2322   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.6587   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    0.4241   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3971   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.9434    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -2.2241   -2.2990 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
M  END


  Mrv0541 02241201182D          

 15 14  0  0  0  0            999 V2000
    9.2913   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2926   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7215   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047811

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)

> <INCHI_KEY>
DZHSPYMHDVROSM-UHFFFAOYSA-N

> <FORMULA>
C12H22O3

> <MOLECULAR_WEIGHT>
214.3013

> <EXACT_MASS>
214.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.39697261637405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxododecanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.8110247563333335

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
59.3728

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010727
     RDKit          3D
3-Oxododecanoic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.6808   -0.7893    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    0.1234    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.7487   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.0468   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.8222    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.5909    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    0.6723    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.5800   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.8678   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -0.0977    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3005    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.8662    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.2242   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.8835    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -2.7734   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.4194   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.8134    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.8222    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    0.8289   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    0.7448    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.5195    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.2298   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.6984   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7079   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.5515    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.1494    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    2.0849    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    2.3383   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.1608   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.0812    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.2660    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.2322   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.6587   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    0.4241   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3971   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.9434    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -2.2241   -2.2990 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  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      17.344 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.677 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.011 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.345 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.678 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.012 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.346 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.680 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.013 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.347 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.013 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.010 -12.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.676 -11.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.343 -12.609   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.346 -10.299   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0010727
HETATM    1  C1  UNL     1       5.681  -0.789   0.457  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.489   0.123   0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.313  -0.749  -0.104  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.052   0.047  -0.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.630   0.822   0.881  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.375   1.591   0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.783   0.672   0.225  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.954   1.580  -0.007  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.196   0.868  -0.396  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.712  -0.098   0.579  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.211  -0.300   1.646  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.938  -0.866   0.211  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.500  -2.224  -0.193  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.791  -2.884   0.620  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.845  -2.773  -1.425  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.578  -0.419  -0.095  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.901  -0.813   1.538  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.489  -1.822   0.101  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.753   0.829  -0.566  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.328   0.745   1.147  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.166  -1.520   0.685  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.566  -1.230  -1.074  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.201   0.698  -1.185  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.258  -0.708  -0.538  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.431   1.551   1.097  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.466   0.149   1.736  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.031   2.085   1.564  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.468   2.338  -0.188  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.561   0.161  -0.750  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.980  -0.081   1.004  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.095   2.266   0.845  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.669   2.232  -0.874  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.999   1.659  -0.534  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.059   0.424  -1.412  1.00  0.00           H  
HETATM   35  H20 UNL     1      -5.444  -0.397  -0.648  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.625  -0.943   1.090  1.00  0.00           H  
HETATM   37  H22 UNL     1      -4.815  -2.224  -2.299  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   11   12
CONECT   12   13   35   36
CONECT   13   14   14   15
CONECT   15   37
END

HMDB0010727
     RDKit          3D
3-Oxododecanoic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.6808   -0.7893    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    0.1234    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.7487   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515    0.0468   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    0.8222    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.5909    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    0.6723    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.5800   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.8678   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -0.0977    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.3005    1.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -0.8662    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.2242   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.8835    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -2.7734   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.4194   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.8134    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -1.8222    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    0.8289   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283    0.7448    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.5195    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.2298   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.6984   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7079   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.5515    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.1494    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    2.0849    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    2.3383   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.1608   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.0812    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.2660    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.2322   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.6587   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    0.4241   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -0.3971   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.9434    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -2.2241   -2.2990 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
M  END

Synonyms

Value	Source
3-Oxododecanoate	Kegg
3-oxo-Dodecanoate	HMDB
3-oxo-Dodecanoic acid	HMDB

Molecular Formula

C₁₂H₂₂O₃

Average Mass

214.3013

Monoisotopic Mass

214.15689457

IUPAC Name

3-oxododecanoic acid

Traditional Name

3-oxododecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)

InChI Key

DZHSPYMHDVROSM-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:18037 )
Oxo fatty acids (C02367 )
Oxo fatty acids (LMFA01060091 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.81	ChemAxon
logS	-3.7	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	10	ChemAxon
Refractivity	59.37 m³·mol⁻¹	ChemAxon
Polarizability	25.4 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-9200000000-c3efd5dc5b03f04d5bdb	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g3-9040000000-3668255b2f3308081ded	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1950000000-a93157a72b9ef9268a8f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-4900000000-dfdb1c18d9ed356c3b1b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-9004f44b40e94bab861e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-1970000000-5274dbe54bd51692ba2f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3910000000-634e12095801c51a66c1	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-1ce58855669db5a9dce8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01c1-9530000000-98a6253f27311a98a430	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aw9-9100000000-271715ab8449e8724e7d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-029a41100e8719667528	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-7190000000-208b6584cdde6bf12f21	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-967cdd104e31119c88bb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-ee7cfdcb9eb86044d9f1	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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-oxododecanoylcarnitine

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	2

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

HMDB0010727

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027874

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02367

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439717

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-Oxododecanoic acid (MMDBc0047811)

MOL for #<Metabolite:0x00007f667baf70b0>

3D MOL for #<Metabolite:0x00007f667baf70b0>

3D SDF for #<Metabolite:0x00007f667baf70b0>

3D-SDF for #<Metabolite:0x00007f667baf70b0>

PDB for #<Metabolite:0x00007f667baf70b0>

3D PDB for #<Metabolite:0x00007f667baf70b0>

SMILES for #<Metabolite:0x00007f667baf70b0>

INCHI for #<Metabolite:0x00007f667baf70b0>

Structure for #<Metabolite:0x00007f667baf70b0>

3D Structure for #<Metabolite:0x00007f667baf70b0>