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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-15 12:12:16 UTC

Update Date

2020-02-26 21:34:27 UTC

HMDB ID

HMDB0010733

Secondary Accession Numbers

HMDB10733

Metabolite Identification

Common Name

3-Oxohexadecanoic acid

Description

In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-hexadecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-hexadecanoic 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).

Structure

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

HMDB0010733
     RDKit          3D
3-Oxohexadecanoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3080    1.7339    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.9181   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431    0.6054    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.2270   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.4444    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.2875    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -1.4877    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.1800    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    0.5364    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3622   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.7268    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.6238   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.0769   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.1926   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.2299   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    0.1795   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.5309   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528    1.5640    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    2.6959   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.0077    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    2.5140   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979    2.1462    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107    0.0004   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.4446   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    0.0850    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    1.5910    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.3915   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -1.1699   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.5336    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -1.0056    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -2.2988   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.8137   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.2211    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.8882    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.4799    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.3123    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.5007    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.8226   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.1940   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -1.2801   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.2281    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    0.2097    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -2.6031   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.9128    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.9264   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.8726   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -0.4777   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.2016    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    3.5208   -0.1206 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
M  END


  Mrv0541 02241201182D          

 19 18  0  0  0  0            999 V2000
   12.5774   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2919   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7208   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4353   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1498   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5787   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2932   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077   -4.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2932   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8629   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8643   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -4.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -4.9929    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010733

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)

> <INCHI_KEY>
ASICPMTWQSESKX-UHFFFAOYSA-N

> <FORMULA>
C16H30O3

> <MOLECULAR_WEIGHT>
270.4076

> <EXACT_MASS>
270.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89834937271053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxohexadecanoic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.589299416333334

> <ALOGPS_LOGS>
-5.37

> <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>
77.7768

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010733
     RDKit          3D
3-Oxohexadecanoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3080    1.7339    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.9181   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431    0.6054    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.2270   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.4444    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.2875    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -1.4877    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.1800    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    0.5364    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3622   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.7268    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.6238   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.0769   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.1926   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.2299   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    0.1795   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.5309   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528    1.5640    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    2.6959   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.0077    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    2.5140   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979    2.1462    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107    0.0004   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.4446   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    0.0850    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    1.5910    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.3915   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -1.1699   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.5336    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -1.0056    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -2.2988   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.8137   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.2211    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.8882    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.4799    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.3123    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.5007    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.8226   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.1940   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -1.2801   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.2281    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    0.2097    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -2.6031   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.9128    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.9264   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.8726   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -0.4777   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.2016    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    3.5208   -0.1206 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  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      23.478  -8.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.812  -9.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.145  -8.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.479  -9.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.813  -8.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.146  -9.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.480  -8.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.814  -9.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.147  -8.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.481  -9.320   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.147  -7.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.144  -9.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.811  -8.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.477  -9.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.480  -7.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.143  -8.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.809  -9.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.476  -8.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.142  -9.320   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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0010733
HETATM    1  C1  UNL     1      -7.308   1.734   0.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.300   0.918  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.143   0.605   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.082  -0.227  -0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.986  -0.444   0.584  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.872  -1.288   0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.797  -1.488   1.045  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.167  -0.180   1.486  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.434   0.536   0.285  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.460  -0.362  -0.363  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.578  -0.727   0.549  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.597  -1.624  -0.072  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.279  -1.077  -1.280  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.005   0.193  -1.048  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.497   1.230  -1.408  1.00  0.00           O  
HETATM   16  C15 UNL     1       6.312   0.180  -0.396  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.920   1.531  -0.266  1.00  0.00           C  
HETATM   18  O2  UNL     1       8.053   1.564   0.291  1.00  0.00           O  
HETATM   19  O3  UNL     1       6.344   2.696  -0.701  1.00  0.00           O  
HETATM   20  H1  UNL     1      -8.063   1.008   0.501  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.799   2.514  -0.540  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.798   2.146   0.966  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.811   0.000  -1.061  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.977   1.445  -1.632  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.529   0.085   1.095  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.675   1.591   0.479  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.623   0.392  -1.270  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.453  -1.170  -0.863  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.634   0.534   0.964  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.403  -1.006   1.455  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.230  -2.299  -0.287  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.491  -0.814  -0.914  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.027  -2.221   0.748  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.321  -1.888   1.962  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.909   0.480   1.985  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.641  -0.312   2.226  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.885   1.501   0.613  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.346   0.823  -0.448  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.900   0.194  -1.232  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.969  -1.280  -0.758  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.235  -1.228   1.490  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.067   0.210   0.870  1.00  0.00           H  
HETATM   43  H24 UNL     1       3.126  -2.603  -0.375  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.321  -1.913   0.729  1.00  0.00           H  
HETATM   45  H26 UNL     1       3.475  -0.926  -2.058  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.945  -1.873  -1.679  1.00  0.00           H  
HETATM   47  H28 UNL     1       7.079  -0.478  -0.881  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.221  -0.202   0.648  1.00  0.00           H  
HETATM   49  H30 UNL     1       6.402   3.521  -0.121  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   17   47   48
CONECT   17   18   18   19
CONECT   19   49
END

HMDB0010733
     RDKit          3D
3-Oxohexadecanoic acid
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3080    1.7339    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.9181   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431    0.6054    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.2270   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.4444    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.2875    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -1.4877    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.1800    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    0.5364    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3622   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.7268    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.6238   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.0769   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.1926   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.2299   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119    0.1795   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.5309   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528    1.5640    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    2.6959   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.0077    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    2.5140   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979    2.1462    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107    0.0004   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767    1.4446   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    0.0850    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    1.5910    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    0.3915   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -1.1699   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.5336    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -1.0056    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -2.2988   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.8137   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.2211    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.8882    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.4799    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.3123    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.5007    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.8226   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.1940   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -1.2801   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.2281    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    0.2097    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -2.6031   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.9128    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -0.9264   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.8726   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785   -0.4777   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207   -0.2016    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    3.5208   -0.1206 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Keto palmitic acid	ChEBI
3-Keto palmitate	Generator
3-Oxohexadecanoate	Generator
3-oxo-Hexadecanoate	HMDB
3-oxo-Hexadecanoic acid	HMDB

Chemical Formula

C₁₆H₃₀O₃

Average Molecular Weight

270.4076

Monoisotopic Molecular Weight

270.219494826

IUPAC Name

3-oxohexadecanoic acid

Traditional Name

3-oxohexadecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)

InChI Key

ASICPMTWQSESKX-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:37251 )
3-oxo monocarboxylic acid (CHEBI:37251 )
oxo fatty acid (CHEBI:37251 )
Oxo fatty acids (LMFA01060051 )

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty acid biosynthesis

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	10^(5.59) g/L	ALOGPS
logP	10^(5.59) g/L	ChemAxon
logS	10^(-5.4) g/L	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	14	ChemAxon
Refractivity	77.78 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	171.187	31661259
DarkChem	[M-H]-	170.478	31661259

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Oxohexadecanoic acid	CCCCCCCCCCCCCC(=O)CC(O)=O	3231.8	Standard polar	33892256
3-Oxohexadecanoic acid	CCCCCCCCCCCCCC(=O)CC(O)=O	2001.0	Standard non polar	33892256
3-Oxohexadecanoic acid	CCCCCCCCCCCCCC(=O)CC(O)=O	2097.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxohexadecanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)CC(=O)O[Si](C)(C)C	2144.6	Semi standard non polar	33892256
3-Oxohexadecanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCC(=CC(=O)O)O[Si](C)(C)C	2275.6	Semi standard non polar	33892256
3-Oxohexadecanoic acid,1TMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)O)O[Si](C)(C)C	2230.6	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2305.7	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2288.2	Standard non polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2248.9	Standard polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2290.8	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2292.0	Standard non polar	33892256
3-Oxohexadecanoic acid,2TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2271.9	Standard polar	33892256
3-Oxohexadecanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2396.0	Semi standard non polar	33892256
3-Oxohexadecanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2532.5	Semi standard non polar	33892256
3-Oxohexadecanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	2486.9	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2792.6	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2630.8	Standard non polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2523.2	Standard polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2764.9	Semi standard non polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2641.3	Standard non polar	33892256
3-Oxohexadecanoic acid,2TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2532.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxohexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9310000000-cbe87b90e0d76d0b7b6e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxohexadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00bl-9350000000-19098d6766f5fe366a8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Oxohexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 10V, Positive-QTOF	splash10-0fk9-0090000000-88cb17654019c375fd8f	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 20V, Positive-QTOF	splash10-0kdi-4490000000-fc10db895a02dece8e0a	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 40V, Positive-QTOF	splash10-052f-9510000000-b641ae801d89654561fa	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 10V, Negative-QTOF	splash10-016r-0090000000-b91ff4f42c7f82175507	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 20V, Negative-QTOF	splash10-056r-3190000000-9e44b40dad6342cd32b2	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 40V, Negative-QTOF	splash10-0a4i-9120000000-7ca7725026a1f8e6fcb5	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 10V, Positive-QTOF	splash10-00di-4390000000-dab592b70c28c9cf2657	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 20V, Positive-QTOF	splash10-0532-9310000000-cb95e5a1dca3b4f18e8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 40V, Positive-QTOF	splash10-0a59-9000000000-d6b400ba2d3113fe293c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 10V, Negative-QTOF	splash10-066r-6090000000-143c55201e82a73f862c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 20V, Negative-QTOF	splash10-0a4i-9010000000-ac0f75bfdcd4c57c57fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxohexadecanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-5043f12dfe53406fde8d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Biosynthesis		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027880

KNApSAcK ID

Not Available

Chemspider ID

4446124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282997

PDB ID

Not Available

ChEBI ID

37251

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Fatty acid synthase

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

Enzyme Details

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

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

Showing metabocard for 3-Oxohexadecanoic acid (HMDB0010733)

MOL for HMDB0010733 (3-Oxohexadecanoic acid)

3D MOL for HMDB0010733 (3-Oxohexadecanoic acid)

3D SDF for HMDB0010733 (3-Oxohexadecanoic acid)

3D-SDF for HMDB0010733 (3-Oxohexadecanoic acid)

PDB for HMDB0010733 (3-Oxohexadecanoic acid)

3D PDB for HMDB0010733 (3-Oxohexadecanoic acid)

SMILES for HMDB0010733 (3-Oxohexadecanoic acid)

INCHI for HMDB0010733 (3-Oxohexadecanoic acid)

Structure for HMDB0010733 (3-Oxohexadecanoic acid)

3D Structure for HMDB0010733 (3-Oxohexadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes