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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:00:18 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060165

Secondary Accession Numbers

HMDB60165

Metabolite Identification

Common Name

Pentadecanoyl Coenzyme A

Description

Pentadecanoyl Coenzyme A 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. Pentadecanoyl Coenzyme A is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05091314002D          

 64 66  0  0  0  0            999 V2000
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   29.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   26.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7323   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0917   32.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2754   30.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8452   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   32.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   30.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0291   29.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4175   24.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1511   33.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3112   32.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1686   31.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4175   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8185   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9786   31.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6437   33.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   31.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   25.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4016   30.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   27.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2590   27.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   29.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   28.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   26.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3617   31.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2006   29.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   28.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5875   28.5096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8465   28.5542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   27.3167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 25 21  1  6  0  0  0
 26 17  1  0  0  0  0
 27 16  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 29  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 19  1  4  0  0  0
 38 26  2  0  0  0  0
 39 18  1  4  0  0  0
 39 34  2  0  0  0  0
 40 23  2  0  0  0  0
 40 32  1  0  0  0  0
 41 23  1  0  0  0  0
 41 33  2  0  0  0  0
 42 24  2  0  0  0  0
 42 28  1  0  0  0  0
 43 24  1  0  0  0  0
 43 33  1  0  0  0  0
 35 43  1  6  0  0  0
 44 26  1  0  0  0  0
 45 27  2  0  0  0  0
 29 46  1  1  0  0  0
 31 47  1  6  0  0  0
 48 34  1  0  0  0  0
 56 21  1  0  0  0  0
 57 22  1  0  0  0  0
 58 25  1  0  0  0  0
 58 35  1  0  0  0  0
 30 59  1  1  0  0  0
 61 49  1  0  0  0  0
 61 50  1  0  0  0  0
 61 51  2  0  0  0  0
 61 59  1  0  0  0  0
 62 52  1  0  0  0  0
 62 53  2  0  0  0  0
 62 56  1  0  0  0  0
 62 60  1  0  0  0  0
 63 54  1  0  0  0  0
 63 55  2  0  0  0  0
 63 57  1  0  0  0  0
 63 60  1  0  0  0  0
 64 20  1  0  0  0  0
 64 27  1  0  0  0  0
M  END

HMDB0060165
     RDKit          3D
Pentadecanoyl Coenzyme A
128130  0  0  0  0  0  0  0  0999 V2000
   18.4686    0.8169    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9363    0.3342   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5690    0.8537   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5331    0.4281    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4115   -1.0381    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5601   -1.6748    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1172   -1.3794    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0150    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1946    0.1263    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766   -0.1101    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    0.1018    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.8249    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.7363    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.9259    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.0823   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.1897   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -0.1608   -2.1545 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.7260   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.7012   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.6254   -2.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.2315   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.1969   -2.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.2862   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.3965    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    1.5908   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.9836   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    3.2330   -1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.2325   -0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3952    2.0221    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.8237   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -0.0590   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    2.0657   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.1709   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    1.0123   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    0.3060    0.2349 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8575   -0.1754   -0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    1.4943    1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738   -0.9750    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432   -2.0881    1.2860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.5472   -3.5195    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -1.8649    2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9812   -1.8647   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3059   -1.7832    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2382   -1.5911   -0.8767 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0513   -0.4690   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2622    0.2055   -1.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3464    1.2331   -0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3500    1.9119   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8404    2.8054    0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1810    2.7275    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1534    3.4254    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8035    4.4242    2.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4310    3.1069    1.0968 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7267    2.1405    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7732    1.4737   -0.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4867    1.7532   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2745   -0.8845   -1.6791 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0925   -1.7293   -2.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6914   -1.6525   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1966   -2.9230   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8465   -3.1162    1.1710 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.2690   -2.0624    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4374   -4.6197    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5034   -2.8676    1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2547    0.0488    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9679    1.7559    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558    1.0246    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0690   -0.7519   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6145    0.7991   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5799    1.9425   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2433    0.5043   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5712    0.7971   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6210    0.9736    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0741   -1.4670   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4753   -1.4534    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9807   -1.4989    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224   -2.8131    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6717   -2.1201    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6085   -1.6412    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1385    0.7790    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0969    0.2054    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477    1.1321    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8347   -0.6175    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    0.6188   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7765   -1.1239    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322    1.1437    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644   -0.0697   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405   -1.8997    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -0.5705    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -1.5159    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.2316    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756   -0.8535    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -1.9680    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -2.5651   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -1.8972   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.6677   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -2.6833   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    2.0351   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.1802    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566   -0.6299    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.3291    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -0.5021   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    4.0487   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    0.3235    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    1.5964    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -1.0897   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.1698   -3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.3305   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    1.8899   -2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966    2.2166   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    2.9474   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -0.1696   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -0.7236   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405    2.3534    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5476   -1.2501    3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3756   -1.0199    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5754   -2.7639    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0800   -2.4748   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3069    0.6899   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3070    1.7284   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2257    5.2546    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1174    4.3563    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7818    1.9331    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3062   -0.5946   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1621   -1.6736   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8188   -1.0809    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2553   -5.1306    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6744   -2.1957    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 28104  1  1
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 57124  1  1
 58125  1  0
 59126  1  1
 63127  1  0
 64128  1  0
M  END


  Mrv0541 05091314002D          

 64 66  0  0  0  0            999 V2000
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   29.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   26.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7323   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0917   32.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2754   30.2042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8452   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   32.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   30.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0291   29.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4175   24.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1511   33.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3112   32.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1686   31.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4175   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8185   32.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9786   31.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6437   33.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   31.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8452   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   25.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4016   30.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   27.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2590   27.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   29.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   28.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   26.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3617   31.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2006   29.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   28.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5875   28.5096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8465   28.5542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   27.3167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 25 21  1  6  0  0  0
 26 17  1  0  0  0  0
 27 16  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 29  1  0  0  0  0
 36  2  1  0  0  0  0
 36  3  1  0  0  0  0
 36 22  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 19  1  4  0  0  0
 38 26  2  0  0  0  0
 39 18  1  4  0  0  0
 39 34  2  0  0  0  0
 40 23  2  0  0  0  0
 40 32  1  0  0  0  0
 41 23  1  0  0  0  0
 41 33  2  0  0  0  0
 42 24  2  0  0  0  0
 42 28  1  0  0  0  0
 43 24  1  0  0  0  0
 43 33  1  0  0  0  0
 35 43  1  6  0  0  0
 44 26  1  0  0  0  0
 45 27  2  0  0  0  0
 29 46  1  1  0  0  0
 31 47  1  6  0  0  0
 48 34  1  0  0  0  0
 56 21  1  0  0  0  0
 57 22  1  0  0  0  0
 58 25  1  0  0  0  0
 58 35  1  0  0  0  0
 30 59  1  1  0  0  0
 61 49  1  0  0  0  0
 61 50  1  0  0  0  0
 61 51  2  0  0  0  0
 61 59  1  0  0  0  0
 62 52  1  0  0  0  0
 62 53  2  0  0  0  0
 62 56  1  0  0  0  0
 62 60  1  0  0  0  0
 63 54  1  0  0  0  0
 63 55  2  0  0  0  0
 63 57  1  0  0  0  0
 63 60  1  0  0  0  0
 64 20  1  0  0  0  0
 64 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060165

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@@H](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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m0/s1

> <INCHI_KEY>
VLBCUOVMSMAIJC-XYCQRFKUSA-N

> <FORMULA>
C36H64N7O17P3S

> <MOLECULAR_WEIGHT>
991.916

> <EXACT_MASS>
991.329223883

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
99.98431895105006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
-0.536688009818877

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9025255967499666

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206482635950914

> <JCHEM_PKA_STRONGEST_BASIC>
4.936698900482182

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
233.09030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060165
     RDKit          3D
Pentadecanoyl Coenzyme A
128130  0  0  0  0  0  0  0  0999 V2000
   18.4686    0.8169    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9363    0.3342   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5690    0.8537   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5331    0.4281    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4115   -1.0381    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5601   -1.6748    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1172   -1.3794    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0150    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1946    0.1263    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766   -0.1101    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    0.1018    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.8249    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.7363    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.9259    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.0823   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.1897   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -0.1608   -2.1545 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.7260   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.7012   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.371  45.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.919  47.141   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0       6.372  44.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.706  45.601   0.000  0.00  0.00           C+0
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HETATM   56  O   UNK     0      38.380  54.071   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      35.713  49.451   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      39.875  57.913   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      41.441  54.248   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      35.713  52.531   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      40.297  53.218   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      37.047  53.301   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      35.713  50.991   0.000  0.00  0.00           P+0
HETATM   64  S   UNK     0      22.376  44.831   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   36                                                            
CONECT    3   36                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   27                                                       
CONECT   17   18   26                                                       
CONECT   18   17   39                                                       
CONECT   19   20   38                                                       
CONECT   20   19   64                                                       
CONECT   21   25   56                                                       
CONECT   22   36   57                                                       
CONECT   23   40   41                                                       
CONECT   24   42   43                                                       
CONECT   25   21   30   58                                                  
CONECT   26   17   38   44                                                  
CONECT   27   16   45   64                                                  
CONECT   28   32   33   42                                                  
CONECT   29   30   35   46                                                  
CONECT   30   25   29   59                                                  
CONECT   31   34   36   47                                                  
CONECT   32   28   37   40                                                  
CONECT   33   28   41   43                                                  
CONECT   34   31   39   48                                                  
CONECT   35   29   43   58                                                  
CONECT   36    2    3   22   31                                             
CONECT   37   32                                                            
CONECT   38   19   26                                                       
CONECT   39   18   34                                                       
CONECT   40   23   32                                                       
CONECT   41   23   33                                                       
CONECT   42   24   28                                                       
CONECT   43   24   33   35                                                  
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   29                                                            
CONECT   47   31                                                            
CONECT   48   34                                                            
CONECT   49   61                                                            
CONECT   50   61                                                            
CONECT   51   61                                                            
CONECT   52   62                                                            
CONECT   53   62                                                            
CONECT   54   63                                                            
CONECT   55   63                                                            
CONECT   56   21   62                                                       
CONECT   57   22   63                                                       
CONECT   58   25   35                                                       
CONECT   59   30   61                                                       
CONECT   60   62   63                                                       
CONECT   61   49   50   51   59                                             
CONECT   62   52   53   56   60                                             
CONECT   63   54   55   57   60                                             
CONECT   64   20   27                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0060165
HETATM    1  C1  UNL     1      18.469   0.817   0.732  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.936   0.334  -0.603  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.569   0.854  -0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.533   0.428   0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.411  -1.038   0.240  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.560  -1.675   1.256  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.117  -1.379   1.362  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.717  -0.015   1.792  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.195   0.126   1.889  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.577  -0.110   0.569  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.049   0.102   0.597  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.402  -0.825   1.549  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.943  -0.736   1.729  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.036  -0.926   0.579  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.077   0.082  -0.494  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.539   1.190  -0.197  1.00  0.00           O  
HETATM   17  S1  UNL     1       5.524  -0.161  -2.155  1.00  0.00           S  
HETATM   18  C16 UNL     1       4.685  -1.726  -2.365  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.336  -1.701  -1.653  1.00  0.00           C  
HETATM   20  N1  UNL     1       2.581  -0.625  -2.214  1.00  0.00           N  
HETATM   21  C18 UNL     1       1.878   0.231  -1.584  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.231   1.197  -2.380  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.697   0.286  -0.129  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.183   0.397   0.130  1.00  0.00           C  
HETATM   25  N2  UNL     1      -0.301   1.591  -0.482  1.00  0.00           N  
HETATM   26  C21 UNL     1      -1.490   1.984  -0.655  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.637   3.233  -1.305  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.682   1.232  -0.229  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.395   2.022   0.674  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.544   0.824  -1.405  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.710  -0.059  -2.304  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.885   2.066  -2.246  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.833   0.171  -0.998  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.621   1.012  -0.219  1.00  0.00           O  
HETATM   35  P1  UNL     1      -7.067   0.306   0.235  1.00  0.00           P  
HETATM   36  O6  UNL     1      -7.857  -0.175  -0.985  1.00  0.00           O  
HETATM   37  O7  UNL     1      -7.972   1.494   1.069  1.00  0.00           O  
HETATM   38  O8  UNL     1      -6.774  -0.975   1.293  1.00  0.00           O  
HETATM   39  P2  UNL     1      -8.043  -2.088   1.286  1.00  0.00           P  
HETATM   40  O9  UNL     1      -7.547  -3.519   1.253  1.00  0.00           O  
HETATM   41  O10 UNL     1      -8.957  -1.865   2.674  1.00  0.00           O  
HETATM   42  O11 UNL     1      -8.981  -1.865  -0.123  1.00  0.00           O  
HETATM   43  C27 UNL     1     -10.306  -1.783   0.269  1.00  0.00           C  
HETATM   44  C28 UNL     1     -11.238  -1.591  -0.877  1.00  0.00           C  
HETATM   45  O12 UNL     1     -11.051  -0.469  -1.629  1.00  0.00           O  
HETATM   46  C29 UNL     1     -12.262   0.206  -1.786  1.00  0.00           C  
HETATM   47  N3  UNL     1     -12.346   1.233  -0.795  1.00  0.00           N  
HETATM   48  C30 UNL     1     -11.350   1.912  -0.172  1.00  0.00           C  
HETATM   49  N4  UNL     1     -11.840   2.805   0.701  1.00  0.00           N  
HETATM   50  C31 UNL     1     -13.181   2.728   0.666  1.00  0.00           C  
HETATM   51  C32 UNL     1     -14.153   3.425   1.365  1.00  0.00           C  
HETATM   52  N5  UNL     1     -13.803   4.424   2.311  1.00  0.00           N  
HETATM   53  N6  UNL     1     -15.431   3.107   1.097  1.00  0.00           N  
HETATM   54  C33 UNL     1     -15.727   2.140   0.178  1.00  0.00           C  
HETATM   55  N7  UNL     1     -14.773   1.474  -0.491  1.00  0.00           N  
HETATM   56  C34 UNL     1     -13.487   1.753  -0.261  1.00  0.00           C  
HETATM   57  C35 UNL     1     -13.274  -0.885  -1.679  1.00  0.00           C  
HETATM   58  O13 UNL     1     -13.093  -1.729  -2.782  1.00  0.00           O  
HETATM   59  C36 UNL     1     -12.691  -1.652  -0.481  1.00  0.00           C  
HETATM   60  O14 UNL     1     -13.197  -2.923  -0.402  1.00  0.00           O  
HETATM   61  P3  UNL     1     -13.847  -3.116   1.171  1.00  0.00           P  
HETATM   62  O15 UNL     1     -13.269  -2.062   2.098  1.00  0.00           O  
HETATM   63  O16 UNL     1     -13.437  -4.620   1.802  1.00  0.00           O  
HETATM   64  O17 UNL     1     -15.503  -2.868   1.072  1.00  0.00           O  
HETATM   65  H1  UNL     1      18.255   0.049   1.502  1.00  0.00           H  
HETATM   66  H2  UNL     1      17.968   1.756   1.051  1.00  0.00           H  
HETATM   67  H3  UNL     1      19.556   1.025   0.705  1.00  0.00           H  
HETATM   68  H4  UNL     1      18.069  -0.752  -0.743  1.00  0.00           H  
HETATM   69  H5  UNL     1      18.615   0.799  -1.379  1.00  0.00           H  
HETATM   70  H6  UNL     1      16.580   1.943  -0.877  1.00  0.00           H  
HETATM   71  H7  UNL     1      16.243   0.504  -1.871  1.00  0.00           H  
HETATM   72  H8  UNL     1      14.571   0.797  -0.345  1.00  0.00           H  
HETATM   73  H9  UNL     1      15.621   0.974   1.093  1.00  0.00           H  
HETATM   74  H10 UNL     1      15.074  -1.467  -0.776  1.00  0.00           H  
HETATM   75  H11 UNL     1      16.475  -1.453   0.281  1.00  0.00           H  
HETATM   76  H12 UNL     1      14.981  -1.499   2.313  1.00  0.00           H  
HETATM   77  H13 UNL     1      14.622  -2.813   1.095  1.00  0.00           H  
HETATM   78  H14 UNL     1      12.672  -2.120   2.081  1.00  0.00           H  
HETATM   79  H15 UNL     1      12.609  -1.641   0.369  1.00  0.00           H  
HETATM   80  H16 UNL     1      13.139   0.779   1.186  1.00  0.00           H  
HETATM   81  H17 UNL     1      13.097   0.205   2.842  1.00  0.00           H  
HETATM   82  H18 UNL     1      10.948   1.132   2.273  1.00  0.00           H  
HETATM   83  H19 UNL     1      10.835  -0.618   2.661  1.00  0.00           H  
HETATM   84  H20 UNL     1      10.973   0.619  -0.161  1.00  0.00           H  
HETATM   85  H21 UNL     1      10.776  -1.124   0.179  1.00  0.00           H  
HETATM   86  H22 UNL     1       8.932   1.144   0.938  1.00  0.00           H  
HETATM   87  H23 UNL     1       8.764  -0.070  -0.466  1.00  0.00           H  
HETATM   88  H24 UNL     1       8.741  -1.900   1.386  1.00  0.00           H  
HETATM   89  H25 UNL     1       8.849  -0.571   2.575  1.00  0.00           H  
HETATM   90  H26 UNL     1       6.658  -1.516   2.499  1.00  0.00           H  
HETATM   91  H27 UNL     1       6.638   0.232   2.247  1.00  0.00           H  
HETATM   92  H28 UNL     1       4.976  -0.854   1.001  1.00  0.00           H  
HETATM   93  H29 UNL     1       6.064  -1.968   0.174  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.309  -2.565  -1.960  1.00  0.00           H  
HETATM   95  H31 UNL     1       4.528  -1.897  -3.467  1.00  0.00           H  
HETATM   96  H32 UNL     1       3.513  -1.668  -0.580  1.00  0.00           H  
HETATM   97  H33 UNL     1       2.847  -2.683  -1.929  1.00  0.00           H  
HETATM   98  H34 UNL     1       1.715   2.035  -2.676  1.00  0.00           H  
HETATM   99  H35 UNL     1       2.176   1.180   0.328  1.00  0.00           H  
HETATM  100  H36 UNL     1       2.057  -0.630   0.366  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.014   0.329   1.222  1.00  0.00           H  
HETATM  102  H38 UNL     1      -0.277  -0.502  -0.324  1.00  0.00           H  
HETATM  103  H39 UNL     1      -1.150   4.049  -0.926  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.353   0.323   0.308  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.484   1.596   1.555  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.594  -1.090  -1.869  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.155  -0.170  -3.310  1.00  0.00           H  
HETATM  108  H44 UNL     1      -1.677   0.330  -2.388  1.00  0.00           H  
HETATM  109  H45 UNL     1      -4.842   1.890  -2.771  1.00  0.00           H  
HETATM  110  H46 UNL     1      -3.097   2.217  -2.988  1.00  0.00           H  
HETATM  111  H47 UNL     1      -4.026   2.947  -1.578  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.366  -0.170  -1.904  1.00  0.00           H  
HETATM  113  H49 UNL     1      -4.619  -0.724  -0.370  1.00  0.00           H  
HETATM  114  H50 UNL     1      -7.940   2.353   0.576  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.548  -1.250   3.330  1.00  0.00           H  
HETATM  116  H52 UNL     1     -10.376  -1.020   1.052  1.00  0.00           H  
HETATM  117  H53 UNL     1     -10.575  -2.764   0.752  1.00  0.00           H  
HETATM  118  H54 UNL     1     -11.080  -2.475  -1.564  1.00  0.00           H  
HETATM  119  H55 UNL     1     -12.307   0.690  -2.784  1.00  0.00           H  
HETATM  120  H56 UNL     1     -10.307   1.728  -0.380  1.00  0.00           H  
HETATM  121  H57 UNL     1     -13.226   5.255   2.058  1.00  0.00           H  
HETATM  122  H58 UNL     1     -14.117   4.356   3.304  1.00  0.00           H  
HETATM  123  H59 UNL     1     -16.782   1.933   0.011  1.00  0.00           H  
HETATM  124  H60 UNL     1     -14.306  -0.595  -1.535  1.00  0.00           H  
HETATM  125  H61 UNL     1     -12.162  -1.674  -3.097  1.00  0.00           H  
HETATM  126  H62 UNL     1     -12.819  -1.081   0.444  1.00  0.00           H  
HETATM  127  H63 UNL     1     -14.255  -5.131   2.098  1.00  0.00           H  
HETATM  128  H64 UNL     1     -15.674  -2.196   0.338  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   98
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26   26
CONECT   26   27   28
CONECT   27  103
CONECT   28   29   30  104
CONECT   29  105
CONECT   30   31   32   33
CONECT   31  106  107  108
CONECT   32  109  110  111
CONECT   33   34  112  113
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  114
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  115
CONECT   42   43
CONECT   43   44  116  117
CONECT   44   45   59  118
CONECT   45   46
CONECT   46   47   57  119
CONECT   47   48   56
CONECT   48   49   49  120
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   53
CONECT   52  121  122
CONECT   53   54   54
CONECT   54   55  123
CONECT   55   56   56
CONECT   57   58   59  124
CONECT   58  125
CONECT   59   60  126
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  127
CONECT   64  128
END

HMDB0060165
     RDKit          3D
Pentadecanoyl Coenzyme A
128130  0  0  0  0  0  0  0  0999 V2000
   18.4686    0.8169    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9363    0.3342   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5690    0.8537   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5331    0.4281    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4115   -1.0381    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5601   -1.6748    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1172   -1.3794    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173   -0.0150    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1946    0.1263    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5766   -0.1101    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    0.1018    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.8249    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.7363    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.9259    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    0.0823   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    1.1897   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -0.1608   -2.1545 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -1.7260   -2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -1.7012   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.6254   -2.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.2315   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.1969   -2.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.2862   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.3965    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    1.5908   -0.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.9836   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₆₄N₇O₁₇P₃S

Average Molecular Weight

991.916

Monoisotopic Molecular Weight

991.329223883

IUPAC Name

(2S)-4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

(2S)-4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(pentadecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@@H](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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m0/s1

InChI Key

VLBCUOVMSMAIJC-XYCQRFKUSA-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Primary amine
Carbonyl group
Alcohol
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.14 g/L	ALOGPS
logP	2.43	ALOGPS
logP	-0.54	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	233.09 m³·mol⁻¹	ChemAxon
Polarizability	99.98 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	288.507	30932474
DeepCCS	[M+Na]+	261.903	30932474
AllCCS	[M+H]+	289.1	32859911
AllCCS	[M+H-H2O]+	289.7	32859911
AllCCS	[M+NH4]+	288.5	32859911
AllCCS	[M+Na]+	288.3	32859911
AllCCS	[M-H]-	294.0	32859911
AllCCS	[M+Na-2H]-	299.8	32859911
AllCCS	[M+HCOO]-	306.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 10V, Positive-QTOF	splash10-0079-1809000102-f8d1e519807fc81c2260	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 20V, Positive-QTOF	splash10-000i-1928200000-11bb579eab084aaf1219	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 40V, Positive-QTOF	splash10-000i-2904000000-8631841c204f33d98ce3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 10V, Negative-QTOF	splash10-00al-3951333406-81f03614bb8b30dd5cfb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 20V, Negative-QTOF	splash10-001i-3910201000-105452241592f18345d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 40V, Negative-QTOF	splash10-057i-5900000000-d80d1b3bf9f933a8ede7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 10V, Positive-QTOF	splash10-0006-0000000009-7c2adb85c2f96fc750fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 20V, Positive-QTOF	splash10-0103-1000100449-364a8903204e984fe02a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 40V, Positive-QTOF	splash10-000i-0000900000-6bcfe9928c776c9d89c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 10V, Negative-QTOF	splash10-0006-0000000009-8d5cb2a86d9998163967	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 20V, Negative-QTOF	splash10-0096-4020304319-f5244a01be74bc3339fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanoyl Coenzyme A 40V, Negative-QTOF	splash10-004j-3102300209-73ebb69f9ab5fd2d5b75	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126456302

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pentadecanoyl Coenzyme A (HMDB0060165)

MOL for HMDB0060165 (Pentadecanoyl Coenzyme A)

3D MOL for HMDB0060165 (Pentadecanoyl Coenzyme A)

3D SDF for HMDB0060165 (Pentadecanoyl Coenzyme A)

3D-SDF for HMDB0060165 (Pentadecanoyl Coenzyme A)

PDB for HMDB0060165 (Pentadecanoyl Coenzyme A)

3D PDB for HMDB0060165 (Pentadecanoyl Coenzyme A)

SMILES for HMDB0060165 (Pentadecanoyl Coenzyme A)

INCHI for HMDB0060165 (Pentadecanoyl Coenzyme A)

Structure for HMDB0060165 (Pentadecanoyl Coenzyme A)

3D Structure for HMDB0060165 (Pentadecanoyl Coenzyme A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra