MiMeDB: Showing metabocard for Tetradecanoyl-CoA (MMDBc0029665)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:41 UTC

Update Date

2024-10-13 08:44:24 UTC

Metabolite ID

MMDBc0029665

Metabolite Identification

Common Name

Tetradecanoyl-CoA

Description

Tetradecanoyl-CoA (or myristoyl-CoA) is an intermediate in fatty acid biosynthesis, fatty acid elongation and the beta oxidation of fatty acids. It is also used in the myristoylation of proteins. The first pass through the beta-oxidation process starts with the saturated fatty acid palmitoyl-CoA and produces myristoyl-CoA. A total of four enzymatic steps are required, starting with VLCAD CoA dehydrogenase (Very Long Chain) activity, followed by three enzymatic steps catalyzed by enoyl-CoA hydratase, 3-hydroxyacyl-CoA dehydrogenase, and ketoacyl-CoA thiolase. Myristoylation of proteins is also catalyzed by the presence of myristoyl-CoA along with Myristoyl-CoA:protein N-myristoyltransferase (NMT). Myristoylation is an irreversible, co-translational (during translation) protein modification found in animals, plants, fungi and viruses. In this protein modification a myristoyl group (derived from myristioyl CoA) is covalently attached via an amide bond to the alpha-amino group of an N-terminal amino acid of a nascent polypeptide. It is more common on glycine residues but also occurs on other amino acids. Myristoylation also occurs post-translationally, for example when previously internal glycine residues become exposed by caspase cleavage during apoptosis.

Structure

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


  Mrv0541 02231219112D          

 63 65  0  0  1  0            999 V2000
   -0.4529    3.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    2.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8912    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4761    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    3.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    4.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5577    0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    2.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6166    4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    4.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    5.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.6499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    1.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547    2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1894    1.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -1.7066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -2.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851   -1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -2.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -1.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -2.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617   -1.6396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

HMDB0001521
     RDKit          3D
Tetradecanoyl-CoA
125127  0  0  0  0  0  0  0  0999 V2000
  -15.4969    3.3951    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5991    2.1398    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4959    0.9512    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0308    1.0877   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1101    1.0457   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4174   -0.1968   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4684   -0.8958   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2033   -0.1821   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3928   -1.1292    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1182   -0.4706    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837   -0.1249   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.5208   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696   -0.3831    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698   -1.6531    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -1.8204   -1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -2.9562    0.9979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -4.3344   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.9673   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -3.6076   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.2465   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -3.2278   -2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -2.8882   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.6441   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.3243   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.1847    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3877    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.8806    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.8855    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.4650    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.5935    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.5959    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.5821   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -0.4065   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.4799   -1.8572 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7721   -1.3593   -2.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -1.2322   -1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    1.0133   -2.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    1.5902   -2.4657 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8695    1.9686   -3.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    3.0335   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    0.5242   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    1.0562   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977    0.1485    0.2061 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968   -0.0236   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246    0.4445    0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0683    0.8802   -0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.3107   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    1.6207   -2.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1237    1.3899   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4942    1.5495   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2344    2.0261   -2.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1047    1.2235   -0.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3748    0.7715    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376    0.6223    0.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3723    0.9333   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831    1.5556    0.9595 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3662    1.8773    1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    0.8657    1.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6296   -0.0219    2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8270    0.1847    3.9063 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0014   -1.0540    4.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917    0.3393    5.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5816    3.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0792    4.1862    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4963    3.0665    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5667    3.6802    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2042    1.9639    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7925    2.2529    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9086    0.0513    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3741    0.9475    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6379    2.0507   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8401    0.2912   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7387    1.3297   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3439    1.9018   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9027   -0.0154   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2150   -0.9693   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8977   -1.4464   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0723   -1.7975   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6280   -0.0471   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3218    0.7704   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2024   -2.0582   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0126   -1.4275    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5906   -1.1483    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971    0.4810    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8324    0.6829   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1377   -0.9411   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    0.7086   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1769    1.4489    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2329    0.1567    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6693   -0.5905    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -5.2322    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -4.5634   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -4.8400   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0958   -1.7686   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -3.5095   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -3.0051   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0208   -0.4116    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    1.0448    3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    2.4952    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    1.8945    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    1.3435    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.3524   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    1.5971   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.6554   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9223    1.2456    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.7912    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30103  1  0
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 53120  1  0
 56121  1  6
 57122  1  0
 58123  1  1
 62124  1  0
 63125  1  0
M  END


  Mrv0541 02231219112D          

 63 65  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 12 16  1  1  0  0  0
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 15 19  1  0  0  0  0
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 33 35  1  0  0  0  0
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 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029665

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1

> <INCHI_KEY>
DUAFKXOFBZQTQE-XVDJLSDJSA-N

> <FORMULA>
C35H62N7O17P3S

> <MOLECULAR_WEIGHT>
977.89

> <EXACT_MASS>
977.313573819

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.43111318115857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-1.384419707966352

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
227.44590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001521
     RDKit          3D
Tetradecanoyl-CoA
125127  0  0  0  0  0  0  0  0999 V2000
  -15.4969    3.3951    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5991    2.1398    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4959    0.9512    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0308    1.0877   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1101    1.0457   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4174   -0.1968   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4684   -0.8958   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2033   -0.1821   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3928   -1.1292    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1182   -0.4706    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837   -0.1249   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.5208   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696   -0.3831    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698   -1.6531    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -1.8204   -1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -2.9562    0.9979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -4.3344   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   57  C   UNK     0      14.982  -5.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.643  -4.595   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.289  -5.323   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.982  -4.509   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.628  -5.236   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.321  -4.422   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.959  -5.150   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

COMPND    HMDB0001521
HETATM    1  C1  UNL     1     -15.497   3.395   1.240  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.599   2.140   1.299  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.496   0.951   0.920  1.00  0.00           C  
HETATM    4  C4  UNL     1     -16.031   1.088  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.110   1.046  -1.605  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.417  -0.197  -1.963  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.468  -0.896  -1.106  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.203  -0.182  -0.728  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.393  -1.129   0.166  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.118  -0.471   0.588  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.284  -0.125  -0.598  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.973   0.521  -0.164  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.170  -0.383   0.711  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.770  -1.653   0.065  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.998  -1.820  -1.104  1.00  0.00           O  
HETATM   16  S1  UNL     1      -5.951  -2.956   0.998  1.00  0.00           S  
HETATM   17  C15 UNL     1      -5.510  -4.334  -0.054  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.382  -3.967  -1.004  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.213  -3.608  -0.210  1.00  0.00           N  
HETATM   20  C17 UNL     1      -2.016  -3.247  -0.857  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.951  -3.228  -2.104  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.820  -2.888  -0.067  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.369  -2.644  -0.959  1.00  0.00           C  
HETATM   24  N2  UNL     1       1.520  -2.324  -0.164  1.00  0.00           N  
HETATM   25  C20 UNL     1       1.564  -1.185   0.652  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.611  -0.388   0.719  1.00  0.00           O  
HETATM   27  C21 UNL     1       2.760  -0.881   1.478  1.00  0.00           C  
HETATM   28  O4  UNL     1       3.735  -1.885   1.325  1.00  0.00           O  
HETATM   29  C22 UNL     1       3.365   0.465   1.203  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.559   0.594   2.149  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.427   1.596   1.449  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.886   0.582  -0.240  1.00  0.00           C  
HETATM   33  O5  UNL     1       4.845  -0.406  -0.363  1.00  0.00           O  
HETATM   34  P1  UNL     1       5.587  -0.480  -1.857  1.00  0.00           P  
HETATM   35  O6  UNL     1       4.772  -1.359  -2.789  1.00  0.00           O  
HETATM   36  O7  UNL     1       7.097  -1.232  -1.639  1.00  0.00           O  
HETATM   37  O8  UNL     1       5.755   1.013  -2.589  1.00  0.00           O  
HETATM   38  P2  UNL     1       7.323   1.590  -2.466  1.00  0.00           P  
HETATM   39  O9  UNL     1       7.869   1.969  -3.840  1.00  0.00           O  
HETATM   40  O10 UNL     1       7.261   3.034  -1.573  1.00  0.00           O  
HETATM   41  O11 UNL     1       8.390   0.524  -1.733  1.00  0.00           O  
HETATM   42  C26 UNL     1       8.820   1.056  -0.508  1.00  0.00           C  
HETATM   43  C27 UNL     1       9.798   0.149   0.206  1.00  0.00           C  
HETATM   44  O12 UNL     1      10.897  -0.024  -0.593  1.00  0.00           O  
HETATM   45  C28 UNL     1      12.025   0.444   0.063  1.00  0.00           C  
HETATM   46  N3  UNL     1      13.068   0.880  -0.805  1.00  0.00           N  
HETATM   47  C29 UNL     1      13.002   1.311  -2.075  1.00  0.00           C  
HETATM   48  N4  UNL     1      14.228   1.621  -2.522  1.00  0.00           N  
HETATM   49  C30 UNL     1      15.124   1.390  -1.526  1.00  0.00           C  
HETATM   50  C31 UNL     1      16.494   1.549  -1.483  1.00  0.00           C  
HETATM   51  N5  UNL     1      17.234   2.026  -2.599  1.00  0.00           N  
HETATM   52  N6  UNL     1      17.105   1.223  -0.313  1.00  0.00           N  
HETATM   53  C32 UNL     1      16.375   0.771   0.728  1.00  0.00           C  
HETATM   54  N7  UNL     1      15.038   0.622   0.667  1.00  0.00           N  
HETATM   55  C33 UNL     1      14.372   0.933  -0.480  1.00  0.00           C  
HETATM   56  C34 UNL     1      11.483   1.556   0.960  1.00  0.00           C  
HETATM   57  O13 UNL     1      12.366   1.877   1.974  1.00  0.00           O  
HETATM   58  C35 UNL     1      10.232   0.866   1.468  1.00  0.00           C  
HETATM   59  O14 UNL     1      10.630  -0.022   2.460  1.00  0.00           O  
HETATM   60  P3  UNL     1       9.827   0.185   3.906  1.00  0.00           P  
HETATM   61  O15 UNL     1       9.001  -1.054   4.274  1.00  0.00           O  
HETATM   62  O16 UNL     1      10.992   0.339   5.137  1.00  0.00           O  
HETATM   63  O17 UNL     1       8.883   1.582   3.938  1.00  0.00           O  
HETATM   64  H1  UNL     1     -15.079   4.186   1.881  1.00  0.00           H  
HETATM   65  H2  UNL     1     -16.496   3.067   1.599  1.00  0.00           H  
HETATM   66  H3  UNL     1     -15.567   3.680   0.170  1.00  0.00           H  
HETATM   67  H4  UNL     1     -14.204   1.964   2.297  1.00  0.00           H  
HETATM   68  H5  UNL     1     -13.793   2.253   0.560  1.00  0.00           H  
HETATM   69  H6  UNL     1     -14.909   0.051   1.110  1.00  0.00           H  
HETATM   70  H7  UNL     1     -16.374   0.948   1.632  1.00  0.00           H  
HETATM   71  H8  UNL     1     -16.638   2.051  -0.458  1.00  0.00           H  
HETATM   72  H9  UNL     1     -16.840   0.291  -0.577  1.00  0.00           H  
HETATM   73  H10 UNL     1     -15.739   1.330  -2.521  1.00  0.00           H  
HETATM   74  H11 UNL     1     -14.344   1.902  -1.554  1.00  0.00           H  
HETATM   75  H12 UNL     1     -13.903  -0.015  -2.982  1.00  0.00           H  
HETATM   76  H13 UNL     1     -15.215  -0.969  -2.259  1.00  0.00           H  
HETATM   77  H14 UNL     1     -13.898  -1.446  -0.231  1.00  0.00           H  
HETATM   78  H15 UNL     1     -13.072  -1.798  -1.738  1.00  0.00           H  
HETATM   79  H16 UNL     1     -11.628  -0.047  -1.686  1.00  0.00           H  
HETATM   80  H17 UNL     1     -12.322   0.770  -0.213  1.00  0.00           H  
HETATM   81  H18 UNL     1     -11.202  -2.058  -0.412  1.00  0.00           H  
HETATM   82  H19 UNL     1     -12.013  -1.428   1.053  1.00  0.00           H  
HETATM   83  H20 UNL     1      -9.591  -1.148   1.307  1.00  0.00           H  
HETATM   84  H21 UNL     1     -10.397   0.481   1.100  1.00  0.00           H  
HETATM   85  H22 UNL     1      -9.832   0.683  -1.159  1.00  0.00           H  
HETATM   86  H23 UNL     1      -9.138  -0.941  -1.313  1.00  0.00           H  
HETATM   87  H24 UNL     1      -7.394   0.709  -1.084  1.00  0.00           H  
HETATM   88  H25 UNL     1      -8.177   1.449   0.379  1.00  0.00           H  
HETATM   89  H26 UNL     1      -6.233   0.157   0.967  1.00  0.00           H  
HETATM   90  H27 UNL     1      -7.669  -0.590   1.680  1.00  0.00           H  
HETATM   91  H28 UNL     1      -5.262  -5.232   0.515  1.00  0.00           H  
HETATM   92  H29 UNL     1      -6.390  -4.563  -0.725  1.00  0.00           H  
HETATM   93  H30 UNL     1      -4.162  -4.840  -1.651  1.00  0.00           H  
HETATM   94  H31 UNL     1      -4.727  -3.118  -1.614  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.255  -3.614   0.828  1.00  0.00           H  
HETATM   96  H33 UNL     1      -0.571  -3.724   0.646  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.994  -1.983   0.536  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.096  -1.769  -1.615  1.00  0.00           H  
HETATM   99  H36 UNL     1       0.530  -3.509  -1.641  1.00  0.00           H  
HETATM  100  H37 UNL     1       2.324  -3.005  -0.237  1.00  0.00           H  
HETATM  101  H38 UNL     1       2.443  -0.891   2.538  1.00  0.00           H  
HETATM  102  H39 UNL     1       3.350  -2.744   1.656  1.00  0.00           H  
HETATM  103  H40 UNL     1       5.345   1.241   1.699  1.00  0.00           H  
HETATM  104  H41 UNL     1       5.021  -0.412   2.257  1.00  0.00           H  
HETATM  105  H42 UNL     1       4.253   1.045   3.092  1.00  0.00           H  
HETATM  106  H43 UNL     1       3.037   2.495   1.743  1.00  0.00           H  
HETATM  107  H44 UNL     1       1.828   1.894   0.546  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.782   1.344   2.304  1.00  0.00           H  
HETATM  109  H46 UNL     1       3.051   0.352  -0.933  1.00  0.00           H  
HETATM  110  H47 UNL     1       4.296   1.597  -0.361  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.187  -1.655  -0.769  1.00  0.00           H  
HETATM  112  H49 UNL     1       6.421   3.495  -1.854  1.00  0.00           H  
HETATM  113  H50 UNL     1       9.284   2.043  -0.760  1.00  0.00           H  
HETATM  114  H51 UNL     1       7.922   1.246   0.099  1.00  0.00           H  
HETATM  115  H52 UNL     1       9.251  -0.791   0.425  1.00  0.00           H  
HETATM  116  H53 UNL     1      12.346  -0.365   0.768  1.00  0.00           H  
HETATM  117  H54 UNL     1      12.061   1.380  -2.622  1.00  0.00           H  
HETATM  118  H55 UNL     1      17.975   2.742  -2.448  1.00  0.00           H  
HETATM  119  H56 UNL     1      17.084   1.702  -3.581  1.00  0.00           H  
HETATM  120  H57 UNL     1      16.924   0.525   1.643  1.00  0.00           H  
HETATM  121  H58 UNL     1      11.157   2.435   0.367  1.00  0.00           H  
HETATM  122  H59 UNL     1      12.796   2.746   1.721  1.00  0.00           H  
HETATM  123  H60 UNL     1       9.474   1.547   1.853  1.00  0.00           H  
HETATM  124  H61 UNL     1      11.514  -0.501   5.145  1.00  0.00           H  
HETATM  125  H62 UNL     1       7.958   1.439   3.622  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   95
CONECT   20   21   21   22
CONECT   22   23   96   97
CONECT   23   24   98   99
CONECT   24   25  100
CONECT   25   26   26   27
CONECT   27   28   29  101
CONECT   28  102
CONECT   29   30   31   32
CONECT   30  103  104  105
CONECT   31  106  107  108
CONECT   32   33  109  110
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  111
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  112
CONECT   41   42
CONECT   42   43  113  114
CONECT   43   44   58  115
CONECT   44   45
CONECT   45   46   56  116
CONECT   46   47   55
CONECT   47   48   48  117
CONECT   48   49
CONECT   49   50   50   55
CONECT   50   51   52
CONECT   51  118  119
CONECT   52   53   53
CONECT   53   54  120
CONECT   54   55   55
CONECT   56   57   58  121
CONECT   57  122
CONECT   58   59  123
CONECT   59   60
CONECT   60   61   61   62   63
CONECT   62  124
CONECT   63  125
END

HMDB0001521
     RDKit          3D
Tetradecanoyl-CoA
125127  0  0  0  0  0  0  0  0999 V2000
  -15.4969    3.3951    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5991    2.1398    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4959    0.9512    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0308    1.0877   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1101    1.0457   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4174   -0.1968   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4684   -0.8958   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2033   -0.1821   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3928   -1.1292    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1182   -0.4706    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837   -0.1249   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.5208   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696   -0.3831    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698   -1.6531    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -1.8204   -1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -2.9562    0.9979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -4.3344   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.9673   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -3.6076   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.2465   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -3.2278   -2.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -2.8882   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.6441   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.3243   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.1847    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3877    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -0.8806    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.8855    1.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.4650    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    0.5935    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.5959    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Myristoyl-CoA	HMDB
Myristoyl-coenzyme A	HMDB
N-C14:0CoA	HMDB
N-C14:0coenzyme A	HMDB
S-Tetradecanoyl-coenzyme A	HMDB
Tetradecanoyl CoA	HMDB
Tetradecanoyl coenzyme A	HMDB
Tetradecanoyl-coenzyme A	HMDB
Tetradecanoyl-CoA	MeSH, HMDB

Molecular Formula

C₃₅H₆₂N₇O₁₇P₃S

Average Mass

977.89

Monoisotopic Mass

977.313573819

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

3130-72-1

SMILES

CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1

InChI Key

DUAFKXOFBZQTQE-XVDJLSDJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C02593 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.21 g/L	ALOGPS
logP	1.84	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	227.45 m³·mol⁻¹	ChemAxon
Polarizability	96.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-349a13615858f61c2639	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0941300000-9797f6c398276f5d5e98	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900102000-cc4f9c8978927acec695	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a7i-4971342506-ab177bf279e0e32e2b12	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0560-3921201001-624d08d1bbb66df93c2e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-d973a8b2d469b04161eb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000009-3239f04ec07dfb05c844	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4120302409-5222d96c1a16a7c2a7df	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-2102301209-fd8e6272e04594f37eaa	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-7a4d637e9994bab811eb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0800100449-955bc85312168f96efe1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0101900000-c9607999f9d61657c1fb	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces
Fibroblasts

Tissue Locations

Fibroblasts

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191707	3-ketoacyl-CoA thiolase, mitochondrial	Enzyme	P42765	Homo sapiens
MMDBp0191719	3-ketoacyl-CoA thiolase, peroxisomal	Enzyme	P09110	Homo sapiens
MMDBp0191722	Trifunctional enzyme subunit beta, mitochondrial	Enzyme	P55084	Homo sapiens
MMDBp0191775	Long-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P28330	Homo sapiens
MMDBp0191777	Medium-chain specific acyl-CoA dehydrogenase, mitochondrial	Unknown	P11310	Homo sapiens
MMDBp0191817	Peroxisomal acyl-coenzyme A oxidase 1	Unknown	Q15067	Homo sapiens
MMDBp0191863	Peroxisomal acyl-coenzyme A oxidase 3	Unknown	O15254	Homo sapiens
MMDBp0192622	Trans-2-enoyl-CoA reductase, mitochondrial	Unknown	Q9BV79	Homo sapiens
MMDBp0192623	Peroxisomal trans-2-enoyl-CoA reductase	Enzyme	Q9BY49	Homo sapiens
MMDBp0193132	Glycylpeptide N-tetradecanoyltransferase 1	Enzyme	P30419	Homo sapiens
MMDBp0193134	Glycylpeptide N-tetradecanoyltransferase 2	Enzyme	O60551	Homo sapiens
MMDBp0196237	Glycylpeptide N-tetradecanoyltransferase	Enzyme	Q96HI4	Homo sapiens
MMDBp0196238	Glycylpeptide N-tetradecanoyltransferase	Enzyme	Q5VUC7	Homo sapiens
MMDBp0196239	Glycylpeptide N-tetradecanoyltransferase	Enzyme	Q5VUC6	Homo sapiens
MMDBp0196240	Glycylpeptide N-tetradecanoyltransferase	Enzyme	A4FU65	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000156	3-Oxohexadecanoyl-CoA	Tetradecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH; KEGG	1679347
MMDBr0001100	Myristic acid	Tetradecanoyl-CoA	acyl-CoA synthetase long-chain family member 3	VMH	30371894
MMDBr0001148	Tetradecanoyl-CoA	Acetyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	2565344
MMDBr0001193	Lauroyl-CoA	Tetradecanoyl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0001194	Malonyl-CoA	Palmityl-CoA	ELOVL fatty acid elongase 2	VMH	11756679 15507492 2669958
MMDBr0002288	Tetradecenoylcarnitine	L-Carnitine	carnitine palmitoyltransferase 2	VMH	30371894
MMDBr0002649	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002650	3-Oxohexadecanoyl-CoA	Tetradecanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	10706581 1121274 1679347 3194209 6378901 8241273
MMDBr0002957	Tetradecanoyl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	17603022 6240978 7876265
MMDBr0002962	Ubiquinone-1	(2E)-Tetradecenoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0005080	L-Carnitine	Tetradecenoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	19137688 15653102 12403251
MMDBr0005219	Tetradecanoyl-CoA	Lauroyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005220	Tetradecanoyl-CoA	Lauroyl-CoA	acetyl-CoA acyltransferase 1	VMH	11411544
MMDBr0005221	Tetradecanoyl-CoA	(S)-3-Hydroxytetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	11427448
MMDBr0005250	Palmityl-CoA	Tetradecanoyl-CoA	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0005251	Palmityl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	11411544 7876265 HMDB01521
MMDBr0007237	Tetradecanoyl-CoA	3-Oxohexadecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007696	trans-tetradec-2-enoyl-CoA	Tetradecanoyl-CoA	Not Available	VMH	30371894
MMDBr0007802	Myristic acid	Tetradecanoyl-CoA	Not Available	VMH	30371894
MMDBr0009176	Tetradecanoyl-CoA	Myristic acid	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009316	Glycerol 3-phosphate	1-Tetradecanoyl-sn-glycerol 3-phosphate	1-acylglycerol-3-phosphate O-acyltransferase 6	VMH	30371894
MMDBr0009686	Tetradecanoyl-CoA	9E-Tetradecenoyl Coenzyme A	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009687	Tetradecanoyl-CoA	5Z-tetradecenoyl-CoA	stearoyl-CoA desaturase (delta-9-desaturase)	VMH	30371894
MMDBr0009760	Tetradecanoylcarnitine	L-Carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	30371894
MMDBr0009965	Myristic acid	Tetradecanoyl-CoA	Not Available	VMH	30371894
MMDBr0010053	Tetradecanoyl-CoA	(2E)-Tetradecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010222	Cholesterol	CE(14:0)	sterol O-acyltransferase 1	VMH; KEGG	30371894
MMDBr0010863	Glycerol 3-phosphate	1-Tetradecanoyl-sn-glycerol 3-phosphate	Not Available	VMH	30371894

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
Bacteria	Proteobacteria	184	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	391	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	130	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human subgingival plaque; Human mucosa; Human supragingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001521

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031010

KNApSAcK ID

Not Available

Chemspider ID

58623

KEGG Compound ID

C02593

BioCyc ID

Not Available

BiGG ID

40154

Wikipedia Link

Not Available

METLIN ID

3707

PubChem Compound

65113

PDB ID

Not Available

ChEBI ID

15532

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hunt MC, Ruiter J, Mooyer P, van Roermond CW, Ofman R, Ijlst L, Wanders RJ: Identification of fatty acid oxidation disorder patients with lowered acyl-CoA thioesterase activity in human skin fibroblasts. Eur J Clin Invest. 2005 Jan;35(1):38-46. doi: 10.1111/j.1365-2362.2005.01447.x. [PubMed:15638818 ]

Showing metabocard for Tetradecanoyl-CoA (MMDBc0029665)

MOL for #<Metabolite:0x0000556b6abe9bc0>

3D MOL for #<Metabolite:0x0000556b6abe9bc0>

3D SDF for #<Metabolite:0x0000556b6abe9bc0>

3D-SDF for #<Metabolite:0x0000556b6abe9bc0>

PDB for #<Metabolite:0x0000556b6abe9bc0>

3D PDB for #<Metabolite:0x0000556b6abe9bc0>

SMILES for #<Metabolite:0x0000556b6abe9bc0>

INCHI for #<Metabolite:0x0000556b6abe9bc0>

Structure for #<Metabolite:0x0000556b6abe9bc0>

3D Structure for #<Metabolite:0x0000556b6abe9bc0>