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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:11 UTC

Update Date

2022-03-07 02:52:46 UTC

HMDB ID

HMDB0030982

Secondary Accession Numbers

HMDB30982

Metabolite Identification

Common Name

6-Ketomyristic acid

Description

6-Ketomyristic acid, also known as 6-ketomyristate or 6-oxo-tetradecanoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 6-Ketomyristic acid.

Structure

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

HMDB0030982
     RDKit          3D
6-Ketomyristic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0199    1.1679    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.5722   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    1.1488   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.8386   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.6466   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -1.0327    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.5739    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.1089    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.7896    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.1352    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -1.6043    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.3254    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0590   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.1510   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.5387   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    2.4768    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.8013   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    0.7198    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.2624    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    1.0014    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    0.9113   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.5168   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.6790   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.2388   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.2501   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3070    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1607   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.0366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.5509    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -2.1162    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.5407    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.9007   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7089    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.2088    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.7101    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.4524   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -2.0191   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.6021    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    0.7745    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.3809   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -0.5942   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -0.0400    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    2.7433   -2.0928 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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END


  Mrv0541 05061305382D          

 17 16  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030982

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

> <INCHI_KEY>
FCMLVMXRWKFUTG-UHFFFAOYSA-N

> <FORMULA>
C14H26O3

> <MOLECULAR_WEIGHT>
242.3544

> <EXACT_MASS>
242.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.899612419319233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-oxotetradecanoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.188227722333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.550447242573036

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346986901108872

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
68.523

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxotetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030982
     RDKit          3D
6-Ketomyristic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0199    1.1679    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.5722   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    1.1488   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.8386   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.6466   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -1.0327    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.5739    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.1089    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.7896    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.1352    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -1.6043    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.3254    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0590   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.1510   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.5387   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    2.4768    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.8013   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    0.7198    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.2624    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    1.0014    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    0.9113   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.5168   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.6790   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.2388   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.2501   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3070    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1607   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.0366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.5509    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -2.1162    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.5407    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.9007   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7089    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.2088    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.7101    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.4524   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -2.0191   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.6021    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    0.7745    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.3809   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -0.5942   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -0.0400    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    2.7433   -2.0928 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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.196  10.312   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   10   11   15                                                  
CONECT   14   12   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0030982
HETATM    1  C1  UNL     1      -6.020   1.168   0.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.673   0.572  -0.742  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.349   1.149  -1.189  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.223   0.839  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.059  -0.647  -0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.975  -1.033   0.892  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.591  -0.574   0.489  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.339  -1.109   1.577  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.760  -0.790   1.338  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.276   0.135   1.917  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.539  -1.604   0.392  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.981  -1.325   0.277  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.372   0.059  -0.141  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.906   0.151  -0.280  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.217   1.539  -0.676  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.754   2.477   0.013  1.00  0.00           O  
HETATM   17  O3  UNL     1       6.994   1.801  -1.775  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.419   0.720   1.419  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.837   2.262   0.601  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.094   1.001   0.836  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.420   0.911  -1.491  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.680  -0.517  -0.630  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.093   0.679  -2.151  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.497   2.239  -1.311  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.301   1.250  -0.627  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.441   1.307   0.791  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.008  -1.161  -1.030  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.019  -1.037   0.400  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.182  -0.551   1.872  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.904  -2.116   1.035  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.583   0.541   0.459  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.293  -0.901  -0.514  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.061  -0.709   2.544  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.163  -2.209   1.628  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.442  -2.710   0.641  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.066  -1.452  -0.623  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.391  -2.019  -0.510  1.00  0.00           H  
HETATM   38  H21 UNL     1       4.546  -1.602   1.210  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.130   0.774   0.670  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.966   0.381  -1.117  1.00  0.00           H  
HETATM   41  H24 UNL     1       6.284  -0.594  -1.003  1.00  0.00           H  
HETATM   42  H25 UNL     1       6.397  -0.040   0.694  1.00  0.00           H  
HETATM   43  H26 UNL     1       7.201   2.743  -2.093  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   16   17
CONECT   17   43
END

HMDB0030982
     RDKit          3D
6-Ketomyristic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0199    1.1679    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.5722   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    1.1488   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.8386   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.6466   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -1.0327    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.5739    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.1089    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.7896    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.1352    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -1.6043    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.3254    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0590   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.1510   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.5387   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    2.4768    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.8013   -1.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    0.7198    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    2.2624    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939    1.0014    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    0.9113   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.5168   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    0.6790   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    2.2388   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    1.2501   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.3070    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -1.1607   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.0366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.5509    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -2.1162    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    0.5407    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.9007   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -0.7089    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.2088    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.7101    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.4524   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -2.0191   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -1.6021    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    0.7745    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.3809   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -0.5942   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -0.0400    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    2.7433   -2.0928 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  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Ketomyristate	Generator
6-oxo-Tetradecanoate	HMDB

Chemical Formula

C₁₄H₂₆O₃

Average Molecular Weight

242.3544

Monoisotopic Molecular Weight

242.188194698

IUPAC Name

6-oxotetradecanoic acid

Traditional Name

6-oxotetradecanoic acid

CAS Registry Number

1619-89-2

SMILES

CCCCCCCCC(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

InChI Key

FCMLVMXRWKFUTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Keto fatty acid
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

Oxo fatty acids (LMFA01060100 )

Ontology

Not Available

Urine (HMDB: HMDB0030982)

Cellular substructure

Extracellular (HMDB: HMDB0030982)
Membrane (HMDB: HMDB0030982)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030982)

Source

Endogenous

Endogenous (HMDB: HMDB0030982)

Animal

Animal (HMDB: HMDB0030982)

Exogenous

Food

Food (HMDB: HMDB0030982)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030982)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030982)

Cellular process

Cell signaling (HMDB: HMDB0030982)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030982)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030982)

Nutrient

Nutrient (HMDB: HMDB0030982)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030982)

Emulsifier (HMDB: HMDB0030982)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 71 °C	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	0.022 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.19	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-7.3	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	12	ChemAxon
Refractivity	68.52 m³·mol⁻¹	ChemAxon
Polarizability	29.9 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]+	162.376	31661259
DarkChem	[M-H]-	160.963	31661259
DeepCCS	[M+H]+	164.53	30932474
DeepCCS	[M-H]-	160.51	30932474
DeepCCS	[M-2H]-	197.757	30932474
DeepCCS	[M+Na]+	173.578	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.2	32859911
AllCCS	[M-H]-	164.8	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Ketomyristic acid	CCCCCCCCC(=O)CCCCC(O)=O	3140.6	Standard polar	33892256
6-Ketomyristic acid	CCCCCCCCC(=O)CCCCC(O)=O	1841.6	Standard non polar	33892256
6-Ketomyristic acid	CCCCCCCCC(=O)CCCCC(O)=O	1917.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Ketomyristic acid,1TMS,isomer #1	CCCCCCCCC(=O)CCCCC(=O)O[Si](C)(C)C	2001.5	Semi standard non polar	33892256
6-Ketomyristic acid,1TMS,isomer #2	CCCCCCCCC(=CCCCC(=O)O)O[Si](C)(C)C	2095.9	Semi standard non polar	33892256
6-Ketomyristic acid,1TMS,isomer #3	CCCCCCCC=C(CCCCC(=O)O)O[Si](C)(C)C	2098.3	Semi standard non polar	33892256
6-Ketomyristic acid,2TMS,isomer #1	CCCCCCCCC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2138.2	Semi standard non polar	33892256
6-Ketomyristic acid,2TMS,isomer #1	CCCCCCCCC(=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2123.6	Standard non polar	33892256
6-Ketomyristic acid,2TMS,isomer #2	CCCCCCCC=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2133.4	Semi standard non polar	33892256
6-Ketomyristic acid,2TMS,isomer #2	CCCCCCCC=C(CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2120.9	Standard non polar	33892256
6-Ketomyristic acid,1TBDMS,isomer #1	CCCCCCCCC(=O)CCCCC(=O)O[Si](C)(C)C(C)(C)C	2243.9	Semi standard non polar	33892256
6-Ketomyristic acid,1TBDMS,isomer #2	CCCCCCCCC(=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2321.4	Semi standard non polar	33892256
6-Ketomyristic acid,1TBDMS,isomer #3	CCCCCCCC=C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	2327.7	Semi standard non polar	33892256
6-Ketomyristic acid,2TBDMS,isomer #1	CCCCCCCCC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2605.9	Semi standard non polar	33892256
6-Ketomyristic acid,2TBDMS,isomer #1	CCCCCCCCC(=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2484.1	Standard non polar	33892256
6-Ketomyristic acid,2TBDMS,isomer #2	CCCCCCCC=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2594.3	Semi standard non polar	33892256
6-Ketomyristic acid,2TBDMS,isomer #2	CCCCCCCC=C(CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2479.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketomyristic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8900000000-385fd9010e936be0980a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketomyristic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9560000000-88e46107bb8945cf4ad1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketomyristic 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 - 6-Ketomyristic acid 10V, Positive-QTOF	splash10-004i-0190000000-e55dcbb7dc4976259084	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 20V, Positive-QTOF	splash10-002g-9840000000-9382c50194f7952307b6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 40V, Positive-QTOF	splash10-052f-9200000000-6cddd8293c1a8efa5dae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 10V, Negative-QTOF	splash10-0006-0290000000-2d5f82bc5de3d7aa2f97	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 20V, Negative-QTOF	splash10-006x-2970000000-ba36fb0f6bdb169f7e88	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 40V, Negative-QTOF	splash10-0a4i-9500000000-4a71c93c853e4b78242f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 10V, Positive-QTOF	splash10-056u-1490000000-feecbaa91f100598590e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 20V, Positive-QTOF	splash10-0a4i-9410000000-17af9439237db14d90d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-d9934720a7623b2954ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 10V, Negative-QTOF	splash10-00dl-0090000000-097ebffbf1d7a4270af0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 20V, Negative-QTOF	splash10-006x-2490000000-ffbed14e19852d33c6b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketomyristic acid 40V, Negative-QTOF	splash10-056r-9600000000-3bdaa9f43e8800df1e32	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB002970

KNApSAcK ID

Not Available

Chemspider ID

399828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

454063

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Ketomyristic acid (HMDB0030982)

MOL for HMDB0030982 (6-Ketomyristic acid)

3D MOL for HMDB0030982 (6-Ketomyristic acid)

3D SDF for HMDB0030982 (6-Ketomyristic acid)

3D-SDF for HMDB0030982 (6-Ketomyristic acid)

PDB for HMDB0030982 (6-Ketomyristic acid)

3D PDB for HMDB0030982 (6-Ketomyristic acid)

SMILES for HMDB0030982 (6-Ketomyristic acid)

INCHI for HMDB0030982 (6-Ketomyristic acid)

Structure for HMDB0030982 (6-Ketomyristic acid)

3D Structure for HMDB0030982 (6-Ketomyristic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra