Showing metabocard for Tetradecanoyl-CoA (MMDBc0029665)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:36:41 UTC
Update Date2022-08-31 17:11:22 UTC
Metabolite IDMMDBc0029665
Metabolite Identification
Common NameTetradecanoyl-CoA
DescriptionTetradecanoyl-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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12418f5ae8>


  Mrv0541 02231219112D          

 63 65  0  0  1  0            999 V2000
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   -2.6166    3.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f12418f5ae8>

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
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    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
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    4.7721   -1.3593   -2.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  -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
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   -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
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   -6.3896   -4.5634   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9941   -1.9827    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4428   -0.8913    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -2.7442    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    1.2415    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.4208    3.4945   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    2.0430   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.3457   -0.3651    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609    1.3802   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9751    2.7424   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0841    1.7025   -3.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9242    0.5252    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1565    2.4352    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964    2.7456    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742    1.5466    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137   -0.5006    5.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9579    1.4389    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 51119  1  0
 53120  1  0
 56121  1  6
 57122  1  0
 58123  1  1
 62124  1  0
 63125  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f12418f5ae8>


  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
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   -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
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 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
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 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
> <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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12418f5ae8>

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
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M  END
Download

PDB for #<Metabolite:0x00007f12418f5ae8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.845   6.426   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.479   3.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.530   6.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.838   7.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.949   2.309   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.755   4.673   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.530   7.984   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.884   5.636   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -2.184   8.767   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.515   2.309   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.041   1.065   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.008   3.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.884   8.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.215   6.426   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.305   1.205   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.448   4.227   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.215   7.984   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.884  10.293   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -5.941   1.213   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -7.554   3.233   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.823   2.677   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.444   1.174   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.957  -0.329   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0     -10.004   3.201   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0     -10.004  -0.055   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.996   4.759   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -11.553   3.233   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -9.996  -3.186   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -8.399  -3.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.027  -5.010   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.545  -3.162   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.068  -2.387   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.737  -3.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.671  -2.293   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.706  -4.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.706  -1.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.333  -3.068   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.671  -0.759   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -1.002  -2.293   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -2.333  -4.603   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.329  -3.068   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.659  -2.293   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.998  -3.068   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.329  -2.293   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       2.998  -4.603   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.659  -3.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.990  -2.301   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       8.329  -3.061   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.659  -2.293   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.990  -3.061   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.659  -0.751   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.320  -2.293   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.651  -3.061   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.982  -2.293   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.312  -3.053   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.312  -4.587   0.000  0.00  0.00           C+0
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
Download

3D PDB for #<Metabolite:0x00007f12418f5ae8>

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
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SMILES for #<Metabolite:0x00007f12418f5ae8>

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
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INCHI for #<Metabolite:0x00007f12418f5ae8>

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
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Synonyms
ValueSource
Myristoyl-CoAHMDB
Myristoyl-coenzyme AHMDB
N-C14:0CoAHMDB
N-C14:0coenzyme AHMDB
S-Tetradecanoyl-coenzyme AHMDB
Tetradecanoyl CoAHMDB
Tetradecanoyl coenzyme AHMDB
Tetradecanoyl-coenzyme AHMDB
Tetradecanoyl-CoAMeSH, HMDB
Molecular FormulaC35H62N7O17P3S
Average Mass977.89
Monoisotopic Mass977.313573819
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 Number3130-72-1
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 KeyDUAFKXOFBZQTQE-XVDJLSDJSA-N