MiMeDB: Showing metabocard for Undecanoyl-CoA (MMDBc0049147)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:22:09 UTC

Update Date

2022-09-01 02:16:25 UTC

MiMeDB ID

MMDBc0049147

Metabolite Identification

Common Name

Undecanoyl-CoA

Description

Undecanoyl CoA is an acyl-CoA with the C-11 Acyl chain. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid, inside living cells. The CoA is then removed from the chain, carrying two carbons from the chain with it, forming acetyl-CoA. This is then used in the citric acid cycle to start a chain of reactions, eventually forming many adenosine triphosphates. To be oxidatively degraded, a fatty acid must first be activated in a two-step reaction catalyzed by acyl-CoA synthetase. First, the fatty acid displaces the diphosphate group of ATP, then coenzyme A (HSCoA) displaces the AMP group to form an Acyl-CoA. The acyladenylate product of the first step has a large free energy of hydrolysis and conserves the free energy of the cleaved phosphoanhydride bond in ATP. The second step, transfer of the acyl group to CoA (the same molecule that carries acetyl groups as acetyl-CoA), conserves free energy in the formation of a thioester bond. Consequently, the overall reaction Fatty acid + CoA + ATP <=> Acyl-CoA + AMP + PPi has a free energy change near zero. Subsequent hydrolysis of the product PPi (by the enzyme inorganic pyrophosphatase) is highly exergonic, and this reaction makes the formation of acyl-CoA spontaneous and irreversible. Fatty acids are activated in the cytosol, but oxidation occurs in the mitochondria. Because there is no transport protein for CoA adducts, acyl groups must enter the mitochondria via a shuttle system involving the small molecule carnitine.

Structure

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


  Mrv1652303262014182D          

 60 62  0  0  1  0            999 V2000
    1.3869  -15.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074  -15.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923  -16.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128  -16.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978  -16.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182  -16.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032  -17.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237  -17.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086  -17.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291  -17.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140  -18.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345  -18.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784  -19.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0032  -17.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1747  -18.0276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5552  -16.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -15.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9284  -18.3631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8422  -19.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3358  -16.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2495  -16.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6227  -18.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352  -19.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5552  -15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3802  -16.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4553  -19.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3802  -15.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6996  -20.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7927  -15.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8791  -20.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6429  -17.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -14.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2837  -20.5426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4768  -20.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0907  -20.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122  -21.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5436  -20.9487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2080  -21.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972  -21.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7899  -20.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3875  -21.7887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5670  -21.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738  -22.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3013  -20.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195  -19.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0399  -18.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5248  -19.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -19.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303  -20.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508  -20.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -20.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -20.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4411  -21.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2616  -21.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0821  -21.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753  -20.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479  -22.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056  -22.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2917  -19.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -18.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  1  0  0  0
 16 14  1  0  0  0  0
 21 14  1  0  0  0  0
 18 15  1  0  0  0  0
 22 15  1  0  0  0  0
 17 16  2  0  0  0  0
 25 16  1  0  0  0  0
 24 17  1  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 31  1  6  0  0  0
 19 26  1  6  0  0  0
 23 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 23 28  1  1  0  0  0
 32 24  1  0  0  0  0
 27 24  2  0  0  0  0
 29 25  2  0  0  0  0
 33 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 37 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 55 42  1  0  0  0  0
 46 45  1  0  0  0  0
 12 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 60 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 59 52  2  0  0  0  0
 54 53  1  0  0  0  0
 58 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
M  END

HMDB0013114
     RDKit          3D
Undecanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
  -15.8918    3.6393    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2422    2.2749    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8543    1.9902    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1937    0.6394    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9000    0.5609    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4110   -0.8402    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459   -1.0519    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9422   -0.3493    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6190   -0.3975    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -1.7128    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059   -2.3208   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342   -3.3419   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8602   -1.2534   -2.4302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -0.4613   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -1.4975   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.1156   -3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.9192   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -1.1385   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.5108   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1439   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.0527   -0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9730    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2903    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -0.4678    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.4434    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.3550    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.3488   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.8100    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.0320    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.1506    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.8259    2.9948 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3015   -0.0605    4.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -2.2700    3.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.1046    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -0.7577    0.7701 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2032   -2.2212    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -0.4040   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2149    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.0804   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103    1.5596   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9033    1.5256    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    1.1878    0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0566    0.9446    1.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839    0.3323    2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728    0.3527    3.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8807    0.9773    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875    1.2903    3.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7799    0.9565    4.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9238    1.9526    2.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4102    2.3057    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1412    1.9972    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498    1.3365    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805    0.0093   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0847   -0.4345   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    0.6588   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4780    1.3161   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    1.2841   -3.7407 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.9160   -0.0813   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767    2.3767   -4.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752    1.5887   -3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1056    4.4155    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6163    3.6923   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3980    3.8195    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0215    1.5338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    2.2481   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7754    1.9571    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1409    2.7548    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    0.5725    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9092   -0.1518    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0873    0.7402   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    1.3130    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1804   -1.5032    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736   -1.1122    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8445   -2.1570    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0961   -0.7660   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.7486    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8731   -0.7143    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620    0.2613   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8418    0.1538    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -1.5953   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -2.3839    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -0.3003   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.4596   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -2.4451   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.7833   -4.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.9451   -4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.6286   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.6418   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.2504   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.7419   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.6213   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.5725    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.3089    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.5555   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.2105   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.3755   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -3.1338    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.9120    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -3.4309   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.8150    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.0064    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -3.0384    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.5425   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.0570   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.7352    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    2.6130   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6121    2.0661    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8141   -0.1159    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6484    0.3949    4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587    1.2666    5.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9513    2.8309    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -0.8053    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950   -0.0937   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -0.0966   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2720    2.8293   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    2.1794   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 33102  1  0
 37103  1  0
 39104  1  0
 39105  1  0
 40106  1  6
 42107  1  6
 44108  1  0
 48109  1  0
 48110  1  0
 50111  1  0
 53112  1  1
 54113  1  0
 55114  1  6
 59115  1  0
 60116  1  0
M  END


  Mrv1652303262014182D          

 60 62  0  0  1  0            999 V2000
    1.3869  -15.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074  -15.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923  -16.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128  -16.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978  -16.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182  -16.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032  -17.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237  -17.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086  -17.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291  -17.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140  -18.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345  -18.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784  -19.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0032  -17.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1747  -18.0276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5552  -16.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -15.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9284  -18.3631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8422  -19.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3358  -16.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2495  -16.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6227  -18.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352  -19.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5552  -15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3802  -16.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4553  -19.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3802  -15.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6996  -20.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7927  -15.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8791  -20.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6429  -17.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1427  -14.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2837  -20.5426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4768  -20.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0907  -20.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122  -21.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5436  -20.9487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2080  -21.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972  -21.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7899  -20.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3875  -21.7887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5670  -21.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738  -22.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3013  -20.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195  -19.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0399  -18.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5248  -19.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -19.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303  -20.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6508  -20.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -20.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562  -20.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4411  -21.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2616  -21.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0821  -21.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753  -20.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479  -22.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056  -22.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2917  -19.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -18.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  1  0  0  0
 16 14  1  0  0  0  0
 21 14  1  0  0  0  0
 18 15  1  0  0  0  0
 22 15  1  0  0  0  0
 17 16  2  0  0  0  0
 25 16  1  0  0  0  0
 24 17  1  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 18 31  1  6  0  0  0
 19 26  1  6  0  0  0
 23 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 22  1  0  0  0  0
 23 28  1  1  0  0  0
 32 24  1  0  0  0  0
 27 24  2  0  0  0  0
 29 25  2  0  0  0  0
 33 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 37 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  2  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  2  0  0  0  0
 44 41  1  0  0  0  0
 55 42  1  0  0  0  0
 46 45  1  0  0  0  0
 12 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 60 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 59 52  2  0  0  0  0
 54 53  1  0  0  0  0
 58 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049147

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC(=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/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27?,31-/m1/s1

> <INCHI_KEY>
IZWCGXGZGYKDHR-WMMBNDHFSA-N

> <FORMULA>
C32H56N7O17P3S

> <MOLECULAR_WEIGHT>
935.81

> <EXACT_MASS>
935.266623627

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
89.34766260809188

> <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-(undecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-1.6245339461479598

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
213.64290000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+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-(undecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013114
     RDKit          3D
Undecanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
  -15.8918    3.6393    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2422    2.2749    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8543    1.9902    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1937    0.6394    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9000    0.5609    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4110   -0.8402    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459   -1.0519    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9422   -0.3493    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6190   -0.3975    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -1.7128    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059   -2.3208   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342   -3.3419   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8602   -1.2534   -2.4302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -0.4613   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -1.4975   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.1156   -3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.9192   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -1.1385   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.5108   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1439   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.0527   -0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9730    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2903    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -0.4678    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.4434    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.3550    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.3488   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.8100    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.0320    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.1506    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.8259    2.9948 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3015   -0.0605    4.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -2.2700    3.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.1046    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -0.7577    0.7701 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2032   -2.2212    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -0.4040   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2149    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.0804   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103    1.5596   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9033    1.5256    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    1.1878    0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0566    0.9446    1.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839    0.3323    2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728    0.3527    3.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8807    0.9773    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875    1.2903    3.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7799    0.9565    4.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9238    1.9526    2.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4102    2.3057    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1412    1.9972    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498    1.3365    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805    0.0093   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0847   -0.4345   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    0.6588   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4780    1.3161   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    1.2841   -3.7407 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.9160   -0.0813   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767    2.3767   -4.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752    1.5887   -3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1056    4.4155    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6163    3.6923   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3980    3.8195    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0215    1.5338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    2.2481   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7754    1.9571    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1409    2.7548    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    0.5725    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9092   -0.1518    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0873    0.7402   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    1.3130    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1804   -1.5032    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736   -1.1122    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8445   -2.1570    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0961   -0.7660   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.7486    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8731   -0.7143    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620    0.2613   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8418    0.1538    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -1.5953   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -2.3839    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -0.3003   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.4596   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -2.4451   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.7833   -4.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.9451   -4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.6286   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.6418   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.2504   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.7419   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.6213   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.5725    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.3089    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.5555   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.2105   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.3755   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -3.1338    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.9120    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -3.4309   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.8150    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.0064    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -3.0384    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.5425   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.0570   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.7352    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    2.6130   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6121    2.0661    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8141   -0.1159    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6484    0.3949    4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587    1.2666    5.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9513    2.8309    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -0.8053    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950   -0.0937   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -0.0966   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2720    2.8293   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    2.1794   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 33102  1  0
 37103  1  0
 39104  1  0
 39105  1  0
 40106  1  6
 42107  1  6
 44108  1  0
 48109  1  0
 48110  1  0
 50111  1  0
 53112  1  1
 54113  1  0
 55114  1  6
 59115  1  0
 60116  1  0
M  END

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0       2.589 -29.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.120 -28.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.026 -30.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.557 -29.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.463 -31.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.994 -31.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.899 -32.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.431 -32.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.336 -33.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.868 -33.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.773 -34.485   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      16.304 -34.324   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      14.146 -35.892   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      37.339 -32.145   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      37.659 -33.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.370 -31.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.600 -29.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.066 -34.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.905 -35.809   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      36.093 -29.987   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      35.932 -31.519   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.629 -34.796   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.399 -36.130   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.370 -28.333   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      39.910 -31.001   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      40.050 -36.840   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      39.910 -28.333   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      36.773 -37.536   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.680 -29.667   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      35.241 -37.698   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.400 -33.508   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      37.600 -26.999   0.000  0.00  0.00           N+0
HETATM   33  P   UNK     0      39.730 -38.346   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      38.223 -38.026   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      41.236 -38.666   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      39.409 -39.853   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      34.615 -39.104   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      33.988 -40.511   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      36.021 -39.731   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      33.208 -38.478   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0      32.457 -40.672   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      30.925 -40.833   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.618 -42.204   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      32.296 -39.141   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.210 -35.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.741 -35.408   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      19.646 -36.654   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      21.178 -36.494   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.083 -37.739   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.615 -37.578   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      24.520 -38.824   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      26.052 -38.663   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.957 -39.909   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.488 -39.748   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.020 -39.587   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.327 -38.217   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.649 -41.280   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      26.330 -41.316   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.678 -37.256   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.804 -35.087   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   13                                                  
CONECT   12   11   45                                                       
CONECT   13   11                                                            
CONECT   14   15   16   21                                                  
CONECT   15   14   18   22                                                  
CONECT   16   14   17   25                                                  
CONECT   17   16   24   20                                                  
CONECT   18   15   19   31                                                  
CONECT   19   18   26   23                                                  
CONECT   20   17   21                                                       
CONECT   21   14   20                                                       
CONECT   22   15   23                                                       
CONECT   23   19   22   28                                                  
CONECT   24   17   32   27                                                  
CONECT   25   16   29                                                       
CONECT   26   19   33                                                       
CONECT   27   24   29                                                       
CONECT   28   23   30                                                       
CONECT   29   25   27                                                       
CONECT   30   28   37                                                       
CONECT   31   18                                                            
CONECT   32   24                                                            
CONECT   33   26   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   30   38   39   40                                             
CONECT   38   37   41                                                       
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   38   42   43   44                                             
CONECT   42   41   55                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   46   12                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   60                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   56   57                                             
CONECT   55   42   54                                                       
CONECT   56   54                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   48                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0013114
HETATM    1  C1  UNL     1     -15.892   3.639   0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.242   2.275   0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.854   1.990   1.746  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.194   0.639   1.868  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.900   0.561   1.063  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.411  -0.840   1.169  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.046  -1.052   0.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.942  -0.349   1.204  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.619  -0.397   0.587  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.029  -1.713   0.201  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.806  -2.321  -0.942  1.00  0.00           C  
HETATM   12  O1  UNL     1      -9.334  -3.342  -0.959  1.00  0.00           O  
HETATM   13  S1  UNL     1      -8.860  -1.253  -2.430  1.00  0.00           S  
HETATM   14  C12 UNL     1      -7.212  -0.461  -2.607  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.324  -1.498  -3.301  1.00  0.00           C  
HETATM   16  N1  UNL     1      -4.986  -1.116  -3.509  1.00  0.00           N  
HETATM   17  C14 UNL     1      -3.970  -0.919  -2.506  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.353  -1.139  -1.328  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.631  -0.511  -2.910  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.487  -1.144  -2.253  1.00  0.00           C  
HETATM   21  N2  UNL     1      -1.187  -1.053  -0.882  1.00  0.00           N  
HETATM   22  C17 UNL     1      -0.920  -0.973   0.410  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.691  -1.290   1.390  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.428  -0.468   0.882  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.396  -0.443   2.281  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.557  -1.355   0.413  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.603  -1.349  -1.091  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.281  -2.810   0.828  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.896  -1.032   1.022  1.00  0.00           C  
HETATM   30  O5  UNL     1       2.945  -1.151   2.398  1.00  0.00           O  
HETATM   31  P1  UNL     1       4.475  -0.826   2.995  1.00  0.00           P  
HETATM   32  O6  UNL     1       4.301  -0.060   4.285  1.00  0.00           O  
HETATM   33  O7  UNL     1       5.275  -2.270   3.375  1.00  0.00           O  
HETATM   34  O8  UNL     1       5.426   0.105   1.962  1.00  0.00           O  
HETATM   35  P2  UNL     1       6.210  -0.758   0.770  1.00  0.00           P  
HETATM   36  O9  UNL     1       6.203  -2.221   1.078  1.00  0.00           O  
HETATM   37  O10 UNL     1       5.437  -0.404  -0.730  1.00  0.00           O  
HETATM   38  O11 UNL     1       7.825  -0.215   0.519  1.00  0.00           O  
HETATM   39  C23 UNL     1       7.793   1.080  -0.003  1.00  0.00           C  
HETATM   40  C24 UNL     1       9.210   1.560  -0.250  1.00  0.00           C  
HETATM   41  O12 UNL     1       9.903   1.526   0.927  1.00  0.00           O  
HETATM   42  C25 UNL     1      11.212   1.188   0.616  1.00  0.00           C  
HETATM   43  N3  UNL     1      12.057   0.945   1.732  1.00  0.00           N  
HETATM   44  C26 UNL     1      11.784   0.332   2.900  1.00  0.00           C  
HETATM   45  N4  UNL     1      12.873   0.353   3.686  1.00  0.00           N  
HETATM   46  C27 UNL     1      13.881   0.977   3.052  1.00  0.00           C  
HETATM   47  C28 UNL     1      15.187   1.290   3.357  1.00  0.00           C  
HETATM   48  N5  UNL     1      15.780   0.957   4.587  1.00  0.00           N  
HETATM   49  N6  UNL     1      15.924   1.953   2.438  1.00  0.00           N  
HETATM   50  C29 UNL     1      15.410   2.306   1.248  1.00  0.00           C  
HETATM   51  N7  UNL     1      14.141   1.997   0.965  1.00  0.00           N  
HETATM   52  C30 UNL     1      13.350   1.337   1.836  1.00  0.00           C  
HETATM   53  C31 UNL     1      10.980   0.009  -0.314  1.00  0.00           C  
HETATM   54  O13 UNL     1      12.085  -0.435  -0.974  1.00  0.00           O  
HETATM   55  C32 UNL     1       9.947   0.659  -1.214  1.00  0.00           C  
HETATM   56  O14 UNL     1      10.478   1.316  -2.263  1.00  0.00           O  
HETATM   57  P3  UNL     1       9.765   1.284  -3.741  1.00  0.00           P  
HETATM   58  O15 UNL     1       9.916  -0.081  -4.358  1.00  0.00           O  
HETATM   59  O16 UNL     1      10.477   2.377  -4.840  1.00  0.00           O  
HETATM   60  O17 UNL     1       8.075   1.589  -3.676  1.00  0.00           O  
HETATM   61  H1  UNL     1     -15.106   4.416   0.056  1.00  0.00           H  
HETATM   62  H2  UNL     1     -16.616   3.692  -0.591  1.00  0.00           H  
HETATM   63  H3  UNL     1     -16.398   3.819   1.224  1.00  0.00           H  
HETATM   64  H4  UNL     1     -16.022   1.534   0.018  1.00  0.00           H  
HETATM   65  H5  UNL     1     -14.418   2.248  -0.394  1.00  0.00           H  
HETATM   66  H6  UNL     1     -15.775   1.957   2.382  1.00  0.00           H  
HETATM   67  H7  UNL     1     -14.141   2.755   2.127  1.00  0.00           H  
HETATM   68  H8  UNL     1     -13.883   0.573   2.962  1.00  0.00           H  
HETATM   69  H9  UNL     1     -14.909  -0.152   1.641  1.00  0.00           H  
HETATM   70  H10 UNL     1     -13.087   0.740  -0.034  1.00  0.00           H  
HETATM   71  H11 UNL     1     -12.191   1.313   1.386  1.00  0.00           H  
HETATM   72  H12 UNL     1     -13.180  -1.503   0.686  1.00  0.00           H  
HETATM   73  H13 UNL     1     -12.374  -1.112   2.255  1.00  0.00           H  
HETATM   74  H14 UNL     1     -10.845  -2.157   0.631  1.00  0.00           H  
HETATM   75  H15 UNL     1     -11.096  -0.766  -0.555  1.00  0.00           H  
HETATM   76  H16 UNL     1     -10.261   0.749   1.261  1.00  0.00           H  
HETATM   77  H17 UNL     1      -9.873  -0.714   2.284  1.00  0.00           H  
HETATM   78  H18 UNL     1      -8.662   0.261  -0.338  1.00  0.00           H  
HETATM   79  H19 UNL     1      -7.842   0.154   1.224  1.00  0.00           H  
HETATM   80  H20 UNL     1      -6.971  -1.595  -0.122  1.00  0.00           H  
HETATM   81  H21 UNL     1      -8.020  -2.384   1.059  1.00  0.00           H  
HETATM   82  H22 UNL     1      -6.737  -0.300  -1.627  1.00  0.00           H  
HETATM   83  H23 UNL     1      -7.288   0.460  -3.166  1.00  0.00           H  
HETATM   84  H24 UNL     1      -6.376  -2.445  -2.654  1.00  0.00           H  
HETATM   85  H25 UNL     1      -6.816  -1.783  -4.253  1.00  0.00           H  
HETATM   86  H26 UNL     1      -4.664  -0.945  -4.523  1.00  0.00           H  
HETATM   87  H27 UNL     1      -2.597   0.629  -2.783  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.574  -0.642  -4.045  1.00  0.00           H  
HETATM   89  H29 UNL     1      -1.502  -2.250  -2.594  1.00  0.00           H  
HETATM   90  H30 UNL     1      -0.567  -0.742  -2.861  1.00  0.00           H  
HETATM   91  H31 UNL     1      -2.418  -1.621  -0.647  1.00  0.00           H  
HETATM   92  H32 UNL     1       0.516   0.572   0.537  1.00  0.00           H  
HETATM   93  H33 UNL     1      -0.167   0.309   2.601  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.664  -1.555  -1.444  1.00  0.00           H  
HETATM   95  H35 UNL     1       1.021  -2.211  -1.457  1.00  0.00           H  
HETATM   96  H36 UNL     1       1.274  -0.376  -1.510  1.00  0.00           H  
HETATM   97  H37 UNL     1       2.071  -3.134   1.559  1.00  0.00           H  
HETATM   98  H38 UNL     1       0.282  -2.912   1.254  1.00  0.00           H  
HETATM   99  H39 UNL     1       1.391  -3.431  -0.064  1.00  0.00           H  
HETATM  100  H40 UNL     1       3.588  -1.815   0.630  1.00  0.00           H  
HETATM  101  H41 UNL     1       3.199   0.006   0.778  1.00  0.00           H  
HETATM  102  H42 UNL     1       4.674  -3.038   3.335  1.00  0.00           H  
HETATM  103  H43 UNL     1       5.161   0.543  -0.688  1.00  0.00           H  
HETATM  104  H44 UNL     1       7.270   1.057  -0.963  1.00  0.00           H  
HETATM  105  H45 UNL     1       7.338   1.735   0.767  1.00  0.00           H  
HETATM  106  H46 UNL     1       9.195   2.613  -0.602  1.00  0.00           H  
HETATM  107  H47 UNL     1      11.612   2.066   0.057  1.00  0.00           H  
HETATM  108  H48 UNL     1      10.814  -0.116   3.175  1.00  0.00           H  
HETATM  109  H49 UNL     1      16.648   0.395   4.620  1.00  0.00           H  
HETATM  110  H50 UNL     1      15.359   1.267   5.491  1.00  0.00           H  
HETATM  111  H51 UNL     1      15.951   2.831   0.478  1.00  0.00           H  
HETATM  112  H52 UNL     1      10.549  -0.805   0.288  1.00  0.00           H  
HETATM  113  H53 UNL     1      12.895  -0.094  -0.492  1.00  0.00           H  
HETATM  114  H54 UNL     1       9.227  -0.097  -1.540  1.00  0.00           H  
HETATM  115  H55 UNL     1      11.272   2.829  -4.471  1.00  0.00           H  
HETATM  116  H56 UNL     1       7.807   2.179  -4.427  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86
CONECT   17   18   18   19
CONECT   19   20   87   88
CONECT   20   21   89   90
CONECT   21   22   91
CONECT   22   23   23   24
CONECT   24   25   26   92
CONECT   25   93
CONECT   26   27   28   29
CONECT   27   94   95   96
CONECT   28   97   98   99
CONECT   29   30  100  101
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  102
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37  103
CONECT   38   39
CONECT   39   40  104  105
CONECT   40   41   55  106
CONECT   41   42
CONECT   42   43   53  107
CONECT   43   44   52
CONECT   44   45   45  108
CONECT   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  109  110
CONECT   49   50   50
CONECT   50   51  111
CONECT   51   52   52
CONECT   53   54   55  112
CONECT   54  113
CONECT   55   56  114
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  115
CONECT   60  116
END

HMDB0013114
     RDKit          3D
Undecanoyl-CoA
116118  0  0  0  0  0  0  0  0999 V2000
  -15.8918    3.6393    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2422    2.2749    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8543    1.9902    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1937    0.6394    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9000    0.5609    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4110   -0.8402    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0459   -1.0519    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9422   -0.3493    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6190   -0.3975    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -1.7128    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059   -2.3208   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342   -3.3419   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8602   -1.2534   -2.4302 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2117   -0.4613   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3237   -1.4975   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.1156   -3.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.9192   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -1.1385   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.5108   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.1439   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.0527   -0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.9730    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2903    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -0.4678    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.4434    2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.3550    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -1.3488   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.8100    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.0320    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -1.1506    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.8259    2.9948 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3015   -0.0605    4.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -2.2700    3.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.1046    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -0.7577    0.7701 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2032   -2.2212    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -0.4040   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -0.2149    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    1.0804   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103    1.5596   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9033    1.5256    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    1.1878    0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0566    0.9446    1.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839    0.3323    2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728    0.3527    3.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8807    0.9773    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875    1.2903    3.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7799    0.9565    4.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9238    1.9526    2.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4102    2.3057    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1412    1.9972    0.9653 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3498    1.3365    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805    0.0093   -0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0847   -0.4345   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466    0.6588   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4780    1.3161   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    1.2841   -3.7407 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.9160   -0.0813   -4.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767    2.3767   -4.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0752    1.5887   -3.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1056    4.4155    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6163    3.6923   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3980    3.8195    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0215    1.5338    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    2.2481   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7754    1.9571    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1409    2.7548    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    0.5725    2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9092   -0.1518    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0873    0.7402   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    1.3130    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1804   -1.5032    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736   -1.1122    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8445   -2.1570    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0961   -0.7660   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2612    0.7486    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8731   -0.7143    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6620    0.2613   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8418    0.1538    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713   -1.5953   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -2.3839    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -0.3003   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880    0.4596   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -2.4451   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.7833   -4.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.9451   -4.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    0.6286   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.6418   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.2504   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.7419   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.6213   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.5725    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.3089    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.5555   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.2105   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.3755   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715   -3.1338    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.9120    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -3.4309   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881   -1.8150    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.0064    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -3.0384    3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    0.5425   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.0570   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.7352    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949    2.6130   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6121    2.0661    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8141   -0.1159    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6484    0.3949    4.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3587    1.2666    5.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9513    2.8309    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -0.8053    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950   -0.0937   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -0.0966   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2720    2.8293   -4.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    2.1794   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 55 40  1  0
 52 43  1  0
 52 46  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  6 73  1  0
  7 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 10 80  1  0
 10 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 24 92  1  0
 25 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 33102  1  0
 37103  1  0
 39104  1  0
 39105  1  0
 40106  1  6
 42107  1  6
 44108  1  0
 48109  1  0
 48110  1  0
 50111  1  0
 53112  1  1
 54113  1  0
 55114  1  6
 59115  1  0
 60116  1  0
M  END

Synonyms

Value	Source
2-Methyloctanoyl CoA, 21	HMDB
2-Methyloctanoyl coenzyme A, 21	HMDB
4-({[({[(2R,3S,4R,5R)-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-(undecanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	Generator
4-({[({[(2R,3S,4R,5R)-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-(undecanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	Generator
4-({[({[(2R,3S,4R,5R)-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-(undecanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid	Generator

Chemical Formula

C₃₂H₅₆N₇O₁₇P₃S

Average Molecular Weight

935.81

Monoisotopic Molecular Weight

935.266623627

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-(undecanoylsulfanyl)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-(undecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(=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/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27?,31-/m1/s1

InChI Key

IZWCGXGZGYKDHR-WMMBNDHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	1.12	ALOGPS
logP	-1.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	213.64 m³·mol⁻¹	ChemAxon
Polarizability	89.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-6f8413750574f5bfe7ba	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0921300000-171a5292481b5ca2f47c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900100000-daafa2b0c5484b97736b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-2922031304-f8b4b76573347de3fcff	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-3901110000-add3ef933a5e4a243fed	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900000000-7a6e179045da6101e3a1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-b0f738d70cab04a097dc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0910100556-77b706a77cd7fc9d2a2f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0002900000-44d33a5bac57aa8d96de	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000009-c0584f47a7d2fb3ae74d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4200302409-6bfbafb3635aa840c0d5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00pr-5203812936-30d4ee20f98e4a0e720b	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76e2513d8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0013114

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029290

KNApSAcK ID

Not Available

Chemspider ID

35032577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481608

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Undecanoyl-CoA (MMDBc0049147)

MOL for #<Metabolite:0x000055b76e2cce70>

3D MOL for #<Metabolite:0x000055b76e2cce70>

3D SDF for #<Metabolite:0x000055b76e2cce70>

3D-SDF for #<Metabolite:0x000055b76e2cce70>

PDB for #<Metabolite:0x000055b76e2cce70>

3D PDB for #<Metabolite:0x000055b76e2cce70>

SMILES for #<Metabolite:0x000055b76e2cce70>

INCHI for #<Metabolite:0x000055b76e2cce70>

Structure for #<Metabolite:0x000055b76e2cce70>

3D Structure for #<Metabolite:0x000055b76e2cce70>