MiMeDB: Showing metabocard for 3-Oxotetradecanoic acid (MMDBc0047814)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:44:00 UTC

Update Date

2024-04-30 20:30:41 UTC

Metabolite ID

MMDBc0047814

Metabolite Identification

Common Name

3-Oxotetradecanoic acid

Description

3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.

Structure

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

HMDB0010730
     RDKit          3D
3-Oxotetradecanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1954    0.5342   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.2715   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -1.1412    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.9957    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.1945   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.2734    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.5185    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.4294   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.3382   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    1.2510    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    1.9918    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.9726   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.4745   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    0.5517    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.4559    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003   -0.9649    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -0.8726   -0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    1.3670   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.0753   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.9377    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.4148   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.9041   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.8363    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.5238    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -2.6303   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.6203    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.6147   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -1.9531   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.5012    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.7605    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.1001   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    1.2714    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9809    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.1562   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.3561   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.9372   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.6130    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.9756    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    2.6214    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.5903   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.1241    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.4412    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203   -0.5169   -1.6923 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END


  Mrv0541 02241201182D          

 17 16  0  0  0  0            999 V2000
   12.3677   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0821   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5111   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9401   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3690   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   -7.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0835   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -7.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6545   -6.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098   -7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   -7.4818    0.0000 C   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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047814

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
XLKOZYOVXNPWGT-UHFFFAOYSA-N

> <FORMULA>
C14H26O3

> <MOLECULAR_WEIGHT>
242.3544

> <EXACT_MASS>
242.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.635000713083702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxotetradecanoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.700162086333334

> <ALOGPS_LOGS>
-4.71

> <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>
68.5748

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010730
     RDKit          3D
3-Oxotetradecanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1954    0.5342   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.2715   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -1.1412    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.9957    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.1945   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.2734    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.5185    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.4294   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.3382   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    1.2510    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    1.9918    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.9726   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.4745   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    0.5517    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.4559    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003   -0.9649    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -0.8726   -0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    1.3670   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.0753   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.9377    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.4148   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.9041   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.8363    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.5238    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -2.6303   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.6203    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.6147   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -1.9531   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.5012    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.7605    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.1001   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    1.2714    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9809    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.1562   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.3561   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.9372   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.6130    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.9756    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    2.6214    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.5903   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.1241    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.4412    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203   -0.5169   -1.6923 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  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      23.086 -13.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.420 -13.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.754 -13.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.087 -13.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.421 -13.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.755 -13.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.088 -13.196   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.422 -13.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.756 -13.196   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.089 -13.966   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.756 -11.656   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.753 -13.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.419 -13.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.085 -13.966   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.088 -11.656   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.752 -13.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.418 -13.966   0.000  0.00  0.00           C+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   16                                                       
CONECT   15    7                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0010730
HETATM    1  C1  UNL     1       6.195   0.534  -0.318  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.998  -0.271  -0.776  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.580  -1.141   0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.389  -1.996   0.066  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.171  -1.195  -0.321  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.695  -0.273   0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.491   0.519   0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.622  -0.429  -0.045  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.836   0.338  -0.500  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.310   1.251   0.586  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.551   1.992   0.069  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.580   0.973  -0.253  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.706   0.474  -1.367  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.499   0.552   0.865  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.428  -0.456   0.320  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.300  -0.965   1.064  1.00  0.00           O  
HETATM   17  O3  UNL     1      -6.380  -0.873  -0.998  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.342   1.367  -1.030  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.137  -0.075  -0.322  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.055   0.938   0.692  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.207   0.415  -1.090  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.336  -0.904  -1.616  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.427  -1.836   0.588  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.463  -0.524   1.291  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.665  -2.630  -0.798  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.150  -2.620   0.927  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.397  -0.615  -1.239  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.408  -1.953  -0.610  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.471   0.501   0.999  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.405  -0.760   1.680  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.815   1.100  -0.618  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.232   1.271   1.052  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.915  -0.981   0.877  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.349  -1.156  -0.845  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.654  -0.356  -0.802  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.594   0.937  -1.426  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.672   0.613   1.419  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.551   1.976   0.902  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.902   2.621   0.917  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.274   2.590  -0.815  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.882   0.124   1.708  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.003   1.441   1.287  1.00  0.00           H  
HETATM   43  H26 UNL     1      -7.020  -0.517  -1.692  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   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   16   17
CONECT   17   43
END

HMDB0010730
     RDKit          3D
3-Oxotetradecanoic acid
 43 42  0  0  0  0  0  0  0  0999 V2000
    6.1954    0.5342   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.2715   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -1.1412    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.9957    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.1945   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.2734    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    0.5185    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.4294   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.3382   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    1.2510    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    1.9918    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.9726   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.4745   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    0.5517    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4280   -0.4559    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003   -0.9649    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803   -0.8726   -0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    1.3670   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.0753   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.9377    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.4148   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.9041   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.8363    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.5238    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -2.6303   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.6203    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.6147   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -1.9531   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.5012    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.7605    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.1001   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    1.2714    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9809    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.1562   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.3561   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.9372   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    0.6130    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.9756    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    2.6214    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.5903   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.1241    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.4412    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203   -0.5169   -1.6923 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  1  0
 11 12  1  0
 12 13  2  0
 12 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
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
M  END

Synonyms

Value	Source
3-Oxotetradecanoate	Generator
3-Oxomyristic acid	ChEBI
3-Oxomyristate	Generator
3-oxo-Tetradecanoate	HMDB
3-oxo-Tetradecanoic acid	HMDB

Molecular Formula

C₁₄H₂₆O₃

Average Mass

242.3544

Monoisotopic Mass

242.188194698

IUPAC Name

3-oxotetradecanoic acid

Traditional Name

3-oxotetradecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)CC(O)=O

InChI Identifier

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

InChI Key

XLKOZYOVXNPWGT-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
Beta-keto acid
Keto fatty acid
Beta-hydroxy ketone
Keto acid
1,3-dicarbonyl compound
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:37270 )
3-oxo monocarboxylic acid (CHEBI:37270 )
oxo fatty acid (CHEBI:37270 )
Oxo fatty acids (LMFA01060099 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.7	ChemAxon
logS	-4.7	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	12	ChemAxon
Refractivity	68.57 m³·mol⁻¹	ChemAxon
Polarizability	29.64 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-9300000000-caec0675bb7cc4bf645e	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05bu-9240000000-9f5c74b9b22322bac095	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	splash10-002f-0290000000-8e607f12b728cd17d0eb	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004m-4920000000-4703c7195a11feeb2b5a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-a7e2659c4534794225d0	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-1890000000-62a40531fb987abfd8b6	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3910000000-d4867d427aeab7a02553	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-4b25931f846416282cca	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9670000000-20164b0847d143f44c74	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nb-9200000000-5468639cd8cec19d4dcd	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5d-9000000000-ed47cbde55f8e1b78e23	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-6090000000-a84a5a93ec99d19f1719	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9010000000-6a10d917408e88ed0e4b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f1c0182976e7a431dba9	2021-09-25	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-oxotetradecanoylcarnitine

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

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0010730

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027877

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Oxotetradecanoic acid (MMDBc0047814)

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3D-SDF for #<Metabolite:0x00007fdb33e25098>

PDB for #<Metabolite:0x00007fdb33e25098>

3D PDB for #<Metabolite:0x00007fdb33e25098>

SMILES for #<Metabolite:0x00007fdb33e25098>

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Structure for #<Metabolite:0x00007fdb33e25098>

3D Structure for #<Metabolite:0x00007fdb33e25098>