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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (117)transporters (1) Show 118 proteins XML

enzymes (117)transporters (1) Show 118 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:10:47 UTC

Update Date

2022-03-07 02:51:27 UTC

HMDB ID

HMDB0012969

Secondary Accession Numbers

HMDB12969

Metabolite Identification

Common Name

Heptanoyl-CoA

Description

Heptanoyl-CoA is an acyl-CoA with the C-7 fatty acid Acyl chain moiety. 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


  Mrv1652303262014172D          

 56 58  0  0  1  0            999 V2000
   17.3037  -12.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4752  -13.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8557  -11.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4432  -11.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2289  -13.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1427  -14.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6362  -11.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5500  -11.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232  -13.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3357  -14.4660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8557  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807  -11.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7558  -14.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807  -10.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0001  -15.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0932  -11.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796  -15.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434  -13.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4432   -9.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5843  -15.6535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772  -15.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3912  -15.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127  -16.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8440  -16.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5085  -16.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -16.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0904  -15.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880  -16.8995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -16.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743  -17.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017  -16.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199  -14.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404  -14.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254  -14.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308  -15.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512  -15.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362  -15.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567  -15.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7416  -16.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5621  -16.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826  -16.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759  -15.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483  -17.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4060  -17.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -15.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814  -13.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350  -13.4985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145  -13.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296  -12.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790  -14.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802  -11.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158  -10.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309  -10.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  END

HMDB0012969
     RDKit          3D
Heptanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
  -12.9680   -2.1522   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -2.4295   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6248   -1.2445   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4222    0.0168   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6112    1.2022    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983    1.0010    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    2.2059    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4186    3.3011    1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    2.0618    3.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.3296    3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -0.0340    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.7995    2.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    0.6296    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.2068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.4050    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.1873   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.8976   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.8888   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2367   -3.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.5939   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    2.6408   -4.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.8157   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.5953   -2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.5403   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    1.4702   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7571   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3360    1.1587 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3830   -0.6635    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.6998    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.3538    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.6124    0.9186 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8345    1.1444   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.9757    1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.1833    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.2998   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   -1.0171   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3231   -0.2885   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -1.1914    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0519   -0.6393    1.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -0.5599    2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527    0.0461    3.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686    0.3588    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.9620    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7808    1.4230    3.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6642    1.1315    0.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    0.7089   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    0.1229   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2286   -0.0766    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926   -2.1176    1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6941   -3.2613    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -2.3685   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9289   -3.3536   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -4.7041   -1.2491 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7258   -4.7859   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -4.7674   -2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -6.0843   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2988   -1.3785   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8208   -3.0854   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0279   -1.8601   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8523   -3.3341   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3629   -2.4616    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.4684    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540   -1.1154   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2623   -0.0715    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9017    0.2319   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8139    1.3437   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2950    2.0962    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8704    0.8633    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    0.0969    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.2277    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2273   -0.3669    3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1888    0.1355    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211   -1.1023    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    1.4956    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    2.4686    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.0345    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.0880   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    1.5649   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.4351   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    3.6193   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.7838   -4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.0870   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.5827   -3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.8438   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.1864   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.1472   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.8353   -4.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.7715   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.3530   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.8598    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.7656    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    0.6996   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.8855   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -1.0876   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -1.8184   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -0.9214    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535    0.8330    4.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2091    2.3717    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4398    0.8116   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829   -1.5659    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -3.1188    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -2.6552    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -5.1829   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134   -6.0955   -1.3338 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 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  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
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  3 62  1  0
  3 63  1  0
  4 64  1  0
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 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 15 75  1  0
 15 76  1  0
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 20 80  1  0
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 25 89  1  0
 29 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  6
 38 95  1  6
 40 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 49100  1  1
 50101  1  0
 51102  1  1
 55103  1  0
 56104  1  0
M  END


  Mrv1652303262014172D          

 56 58  0  0  1  0            999 V2000
   17.3037  -12.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4752  -13.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8557  -11.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4432  -11.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2289  -13.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1427  -14.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6362  -11.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5500  -11.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232  -13.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3357  -14.4660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8557  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807  -11.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7558  -14.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807  -10.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0001  -15.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0932  -11.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796  -15.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434  -13.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4432   -9.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5843  -15.6535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772  -15.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3912  -15.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127  -16.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8440  -16.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5085  -16.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -16.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0904  -15.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880  -16.8995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -16.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743  -17.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017  -16.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199  -14.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404  -14.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254  -14.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308  -15.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512  -15.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362  -15.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567  -15.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7416  -16.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5621  -16.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826  -16.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759  -15.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6483  -17.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4060  -17.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -15.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814  -13.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350  -13.4985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145  -13.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296  -12.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790  -14.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802  -11.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158  -10.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309  -10.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012969

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
CHVYGJMBUXUTSX-AXEMQUGESA-N

> <FORMULA>
C28H48N7O17P3S

> <MOLECULAR_WEIGHT>
879.704

> <EXACT_MASS>
879.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.33266996187257

> <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)-2-[({[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-3.4028086061479583

> <ALOGPS_LOGS>
-2.39

> <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>
363.6299999999999

> <JCHEM_REFRACTIVITY>
195.23890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012969
     RDKit          3D
Heptanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
  -12.9680   -2.1522   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -2.4295   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6248   -1.2445   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4222    0.0168   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6112    1.2022    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983    1.0010    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    2.2059    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4186    3.3011    1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    2.0618    3.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.3296    3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -0.0340    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.7995    2.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    0.6296    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.2068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.4050    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.1873   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.8976   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.8888   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2367   -3.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.5939   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    2.6408   -4.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.8157   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.5953   -2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.5403   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    1.4702   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7571   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3360    1.1587 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3830   -0.6635    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.6998    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.3538    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.6124    0.9186 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8345    1.1444   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.9757    1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.1833    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.2998   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   -1.0171   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3231   -0.2885   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -1.1914    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0519   -0.6393    1.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -0.5599    2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527    0.0461    3.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686    0.3588    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.9620    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7808    1.4230    3.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6642    1.1315    0.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    0.7089   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    0.1229   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2286   -0.0766    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926   -2.1176    1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6941   -3.2613    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -2.3685   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9289   -3.3536   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -4.7041   -1.2491 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7258   -4.7859   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -4.7674   -2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -6.0843   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2988   -1.3785   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8208   -3.0854   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0279   -1.8601   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8523   -3.3341   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3629   -2.4616    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.4684    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540   -1.1154   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2623   -0.0715    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9017    0.2319   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8139    1.3437   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2950    2.0962    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8704    0.8633    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    0.0969    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.2277    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2273   -0.3669    3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1888    0.1355    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211   -1.1023    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    1.4956    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    2.4686    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.0345    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.0880   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    1.5649   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.4351   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    3.6193   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.7838   -4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.0870   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.5827   -3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.8438   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.1864   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.1472   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.8353   -4.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.7715   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.3530   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.8598    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.7656    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    0.6996   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.8855   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -1.0876   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -1.8184   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -0.9214    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535    0.8330    4.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2091    2.3717    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4398    0.8116   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829   -1.5659    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -3.1188    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -2.6552    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -5.1829   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134   -6.0955   -1.3338 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
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  9 10  1  0
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 56104  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  N   UNK     0      32.300 -23.019   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      32.620 -24.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.331 -21.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.561 -20.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.027 -25.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.866 -26.683   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      31.054 -20.861   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      30.893 -22.392   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.590 -25.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.360 -27.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.331 -19.207   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      34.871 -21.874   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      35.011 -27.713   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      34.871 -19.207   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      31.734 -28.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.641 -20.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.202 -28.571   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      35.361 -24.381   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      32.561 -17.873   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      34.691 -29.220   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      33.184 -28.900   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.197 -29.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.370 -30.726   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      29.575 -29.978   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      28.949 -31.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      30.983 -30.604   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.169 -29.352   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      27.418 -31.546   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      25.886 -31.707   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      27.579 -33.077   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.257 -30.014   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.170 -26.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.702 -26.282   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.607 -27.528   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.139 -27.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.044 -28.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.576 -28.452   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      19.481 -29.698   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.013 -29.537   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.918 -30.783   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.449 -30.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.981 -30.461   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.288 -29.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.610 -32.153   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.291 -32.190   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.639 -28.130   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.765 -25.960   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      11.265 -25.197   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.734 -25.358   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.829 -24.112   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.107 -26.765   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.455 -22.705   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.550 -21.460   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.176 -20.053   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.271 -18.807   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.897 -17.400   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0012969
HETATM    1  C1  UNL     1     -12.968  -2.152  -2.053  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.474  -2.429  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.625  -1.245  -0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.422   0.017  -0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.611   1.202   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.998   1.001   1.643  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.226   2.206   2.032  1.00  0.00           C  
HETATM    8  O1  UNL     1     -10.419   3.301   1.529  1.00  0.00           O  
HETATM    9  S1  UNL     1      -8.947   2.062   3.282  1.00  0.00           S  
HETATM   10  C8  UNL     1      -8.388   0.330   3.396  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.596  -0.034   2.143  1.00  0.00           C  
HETATM   12  N1  UNL     1      -6.394   0.799   2.019  1.00  0.00           N  
HETATM   13  C10 UNL     1      -5.598   0.630   0.863  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.957  -0.207  -0.000  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.352   1.405   0.628  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.922   1.187  -0.794  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.711   1.898  -1.095  1.00  0.00           N  
HETATM   18  C13 UNL     1      -2.135   1.889  -2.402  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.747   1.237  -3.287  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.895   2.594  -2.739  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.792   2.641  -4.155  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.335   1.816  -2.285  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.573   2.595  -2.653  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.350   0.540  -3.144  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.322   1.470  -0.832  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.462   0.757  -0.475  1.00  0.00           O  
HETATM   27  P1  UNL     1       1.493   0.336   1.159  1.00  0.00           P  
HETATM   28  O6  UNL     1       0.383  -0.663   1.396  1.00  0.00           O  
HETATM   29  O7  UNL     1       1.202   1.700   2.080  1.00  0.00           O  
HETATM   30  O8  UNL     1       3.007  -0.354   1.462  1.00  0.00           O  
HETATM   31  P2  UNL     1       4.257   0.612   0.919  1.00  0.00           P  
HETATM   32  O9  UNL     1       3.834   1.144  -0.445  1.00  0.00           O  
HETATM   33  O10 UNL     1       4.482   1.976   1.895  1.00  0.00           O  
HETATM   34  O11 UNL     1       5.707  -0.183   0.703  1.00  0.00           O  
HETATM   35  C19 UNL     1       6.035  -0.300  -0.655  1.00  0.00           C  
HETATM   36  C20 UNL     1       7.353  -1.017  -0.844  1.00  0.00           C  
HETATM   37  O12 UNL     1       8.323  -0.289  -0.202  1.00  0.00           O  
HETATM   38  C21 UNL     1       9.137  -1.191   0.438  1.00  0.00           C  
HETATM   39  N3  UNL     1      10.052  -0.639   1.368  1.00  0.00           N  
HETATM   40  C22 UNL     1       9.951  -0.560   2.699  1.00  0.00           C  
HETATM   41  N4  UNL     1      11.053   0.046   3.198  1.00  0.00           N  
HETATM   42  C23 UNL     1      11.869   0.359   2.182  1.00  0.00           C  
HETATM   43  C24 UNL     1      13.092   0.962   2.038  1.00  0.00           C  
HETATM   44  N5  UNL     1      13.781   1.423   3.188  1.00  0.00           N  
HETATM   45  N6  UNL     1      13.664   1.131   0.828  1.00  0.00           N  
HETATM   46  C25 UNL     1      13.044   0.709  -0.283  1.00  0.00           C  
HETATM   47  N7  UNL     1      11.854   0.123  -0.133  1.00  0.00           N  
HETATM   48  C26 UNL     1      11.229  -0.077   1.043  1.00  0.00           C  
HETATM   49  C27 UNL     1       8.093  -2.118   1.075  1.00  0.00           C  
HETATM   50  O13 UNL     1       8.694  -3.261   1.564  1.00  0.00           O  
HETATM   51  C28 UNL     1       7.253  -2.369  -0.169  1.00  0.00           C  
HETATM   52  O14 UNL     1       7.929  -3.354  -0.884  1.00  0.00           O  
HETATM   53  P3  UNL     1       7.035  -4.704  -1.249  1.00  0.00           P  
HETATM   54  O15 UNL     1       5.726  -4.786  -0.514  1.00  0.00           O  
HETATM   55  O16 UNL     1       6.807  -4.767  -2.937  1.00  0.00           O  
HETATM   56  O17 UNL     1       7.936  -6.084  -0.834  1.00  0.00           O  
HETATM   57  H1  UNL     1     -12.299  -1.379  -2.499  1.00  0.00           H  
HETATM   58  H2  UNL     1     -12.821  -3.085  -2.668  1.00  0.00           H  
HETATM   59  H3  UNL     1     -14.028  -1.860  -2.047  1.00  0.00           H  
HETATM   60  H4  UNL     1     -11.852  -3.334  -0.585  1.00  0.00           H  
HETATM   61  H5  UNL     1     -13.363  -2.462   0.029  1.00  0.00           H  
HETATM   62  H6  UNL     1     -11.262  -1.468   0.854  1.00  0.00           H  
HETATM   63  H7  UNL     1     -10.754  -1.115  -0.843  1.00  0.00           H  
HETATM   64  H8  UNL     1     -13.262  -0.071   0.601  1.00  0.00           H  
HETATM   65  H9  UNL     1     -12.902   0.232  -1.133  1.00  0.00           H  
HETATM   66  H10 UNL     1     -10.814   1.344  -0.481  1.00  0.00           H  
HETATM   67  H11 UNL     1     -12.295   2.096   0.317  1.00  0.00           H  
HETATM   68  H12 UNL     1     -11.870   0.863   2.354  1.00  0.00           H  
HETATM   69  H13 UNL     1     -10.385   0.097   1.643  1.00  0.00           H  
HETATM   70  H14 UNL     1      -7.719   0.228   4.260  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.227  -0.367   3.460  1.00  0.00           H  
HETATM   72  H16 UNL     1      -8.189   0.136   1.235  1.00  0.00           H  
HETATM   73  H17 UNL     1      -7.321  -1.102   2.239  1.00  0.00           H  
HETATM   74  H18 UNL     1      -6.107   1.496   2.729  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.585   2.469   0.755  1.00  0.00           H  
HETATM   76  H20 UNL     1      -3.593   1.034   1.353  1.00  0.00           H  
HETATM   77  H21 UNL     1      -3.732   0.088  -0.939  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.738   1.565  -1.447  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.240   2.435  -0.354  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.858   3.619  -2.375  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.034   1.784  -4.554  1.00  0.00           H  
HETATM   82  H26 UNL     1       2.176   2.087  -3.448  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.267   3.583  -3.118  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.197   2.844  -1.791  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.014  -0.186  -2.657  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.692   0.147  -3.192  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.725   0.835  -4.141  1.00  0.00           H  
HETATM   88  H32 UNL     1      -0.550   0.771  -0.673  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.140   2.353  -0.219  1.00  0.00           H  
HETATM   90  H34 UNL     1       1.884   1.860   2.781  1.00  0.00           H  
HETATM   91  H35 UNL     1       5.077   1.766   2.657  1.00  0.00           H  
HETATM   92  H36 UNL     1       5.997   0.700  -1.097  1.00  0.00           H  
HETATM   93  H37 UNL     1       5.188  -0.885  -1.102  1.00  0.00           H  
HETATM   94  H38 UNL     1       7.629  -1.088  -1.902  1.00  0.00           H  
HETATM   95  H39 UNL     1       9.621  -1.818  -0.357  1.00  0.00           H  
HETATM   96  H40 UNL     1       9.120  -0.921   3.284  1.00  0.00           H  
HETATM   97  H41 UNL     1      13.853   0.833   4.038  1.00  0.00           H  
HETATM   98  H42 UNL     1      14.209   2.372   3.148  1.00  0.00           H  
HETATM   99  H43 UNL     1      13.440   0.812  -1.284  1.00  0.00           H  
HETATM  100  H44 UNL     1       7.483  -1.566   1.820  1.00  0.00           H  
HETATM  101  H45 UNL     1       9.680  -3.119   1.576  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.228  -2.655   0.066  1.00  0.00           H  
HETATM  103  H47 UNL     1       7.610  -5.183  -3.351  1.00  0.00           H  
HETATM  104  H48 UNL     1       8.813  -6.095  -1.334  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74
CONECT   13   14   14   15
CONECT   15   16   75   76
CONECT   16   17   77   78
CONECT   17   18   79
CONECT   18   19   19   20
CONECT   20   21   22   80
CONECT   21   81
CONECT   22   23   24   25
CONECT   23   82   83   84
CONECT   24   85   86   87
CONECT   25   26   88   89
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   90
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   91
CONECT   34   35
CONECT   35   36   92   93
CONECT   36   37   51   94
CONECT   37   38
CONECT   38   39   49   95
CONECT   39   40   48
CONECT   40   41   41   96
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   97   98
CONECT   45   46   46
CONECT   46   47   99
CONECT   47   48   48
CONECT   49   50   51  100
CONECT   50  101
CONECT   51   52  102
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  103
CONECT   56  104
END

HMDB0012969
     RDKit          3D
Heptanoyl-CoA
104106  0  0  0  0  0  0  0  0999 V2000
  -12.9680   -2.1522   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4738   -2.4295   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6248   -1.2445   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4222    0.0168   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6112    1.2022    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983    1.0010    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    2.2059    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4186    3.3011    1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473    2.0618    3.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.3296    3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -0.0340    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.7995    2.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    0.6296    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -0.2068   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    1.4050    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.1873   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.8976   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.8888   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2367   -3.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.5939   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    2.6408   -4.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    1.8157   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.5953   -2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.5403   -3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    1.4702   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7571   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3360    1.1587 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3830   -0.6635    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.6998    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.3538    1.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.6124    0.9186 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8345    1.1444   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.9757    1.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.1833    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.2998   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   -1.0171   -0.8435 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3231   -0.2885   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -1.1914    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0519   -0.6393    1.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506   -0.5599    2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527    0.0461    3.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686    0.3588    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.9620    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7808    1.4230    3.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6642    1.1315    0.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    0.7089   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    0.1229   -0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2286   -0.0766    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926   -2.1176    1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6941   -3.2613    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -2.3685   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9289   -3.3536   -0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348   -4.7041   -1.2491 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.7258   -4.7859   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -4.7674   -2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -6.0843   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2988   -1.3785   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8208   -3.0854   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0279   -1.8601   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8523   -3.3341   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3629   -2.4616    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622   -1.4684    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540   -1.1154   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2623   -0.0715    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9017    0.2319   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8139    1.3437   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2950    2.0962    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8704    0.8633    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    0.0969    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193    0.2277    4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2273   -0.3669    3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1888    0.1355    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211   -1.1023    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072    1.4956    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    2.4686    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    1.0345    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.0880   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    1.5649   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.4351   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    3.6193   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.7838   -4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.0870   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.5827   -3.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    2.8438   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -0.1864   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.1472   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.8353   -4.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.7715   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.3530   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.8598    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.7656    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    0.6996   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.8855   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -1.0876   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -1.8184   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -0.9214    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535    0.8330    4.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2091    2.3717    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4398    0.8116   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829   -1.5659    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -3.1188    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283   -2.6552    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -5.1829   -3.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8134   -6.0955   -1.3338 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 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  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 20 80  1  0
 21 81  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  6
 38 95  1  6
 40 96  1  0
 44 97  1  0
 44 98  1  0
 46 99  1  0
 49100  1  1
 50101  1  0
 51102  1  1
 55103  1  0
 56104  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

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)-N-(2-{[2-(heptanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	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)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate	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)-N-(2-{[2-(heptanoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid	Generator

Chemical Formula

C₂₈H₄₈N₇O₁₇P₃S

Average Molecular Weight

879.704

Monoisotopic Molecular Weight

879.204023371

IUPAC Name

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

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1

InChI Key

CHVYGJMBUXUTSX-AXEMQUGESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocyanates

Sub Class

Not Available

Direct Parent

Thiocyanates

Alternative Parents

Substituents

Sulfenyl compound
So-thioperoxol
Thiocyanate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012969)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012969)

Source

Endogenous

Endogenous (HMDB: HMDB0012969)

Animal

Animal (HMDB: HMDB0012969)

Exogenous

Food

Food (HMDB: HMDB0012969)

Exogenous (HMDB: HMDB0012969)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012969)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012969)

Lipid metabolism pathway (HMDB: HMDB0012969)

Cellular process

Cell signaling (HMDB: HMDB0012969)

Biochemical process

Lipid transport (HMDB: HMDB0012969)

Role

Biological role

Energy source (HMDB: HMDB0012969)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012969)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.61 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-3.4	ChemAxon
logS	-2.4	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	25	ChemAxon
Refractivity	195.24 m³·mol⁻¹	ChemAxon
Polarizability	81.33 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+H]+	187.119	30932474
DeepCCS	[M-H]-	185.458	30932474
DeepCCS	[M-2H]-	219.488	30932474
DeepCCS	[M+Na]+	193.836	30932474
AllCCS	[M+H]+	264.5	32859911
AllCCS	[M+H-H2O]+	265.0	32859911
AllCCS	[M+NH4]+	264.0	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	261.6	32859911
AllCCS	[M+Na-2H]-	266.3	32859911
AllCCS	[M+HCOO]-	271.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.17 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8651 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	470.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1650.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	399.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	492.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	947.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	726.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	433.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	733.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	295.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptanoyl-CoA	CCCCCCC(=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	5779.6	Standard polar	33892256
Heptanoyl-CoA	CCCCCCC(=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	4861.7	Standard non polar	33892256
Heptanoyl-CoA	CCCCCCC(=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	6649.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 10V, Positive-QTOF	splash10-000i-1901000120-746c253aa6ec6920eaba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 20V, Positive-QTOF	splash10-000i-0913000000-81a41beb4c06179db287	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 40V, Positive-QTOF	splash10-000i-1901000000-e244b4429ab7b07b8f65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 10V, Negative-QTOF	splash10-07gi-3911030340-ff26ee9503d7bdff1d59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 20V, Negative-QTOF	splash10-001i-3901010000-efb052f65991d5c863a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-d8b0e4ecddcb7fabb6aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 10V, Positive-QTOF	splash10-001i-0000000090-c55599e7f7b5155fa79c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 20V, Positive-QTOF	splash10-000i-1911002670-377e02b553e42e774351	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 40V, Positive-QTOF	splash10-00di-0119000000-56ef8e557b40a2c5b7e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 10V, Negative-QTOF	splash10-004i-0000000090-c887cb5fd75d0a24d15e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 20V, Negative-QTOF	splash10-004i-5500303690-527831bc98268a2a01c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptanoyl-CoA 40V, Negative-QTOF	splash10-00p0-6103602940-19b48f7e6dc9112f40c4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB029227

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-10054

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481563

PDB ID

Not Available

ChEBI ID

37283

Food Biomarker Ontology

Not Available

VMH ID

M02107

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Only showing the first 10 proteins. There are 118 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 118 proteins in total.

Show all enzymes and transporters

Showing metabocard for Heptanoyl-CoA (HMDB0012969)

MOL for HMDB0012969 (Heptanoyl-CoA)

3D MOL for HMDB0012969 (Heptanoyl-CoA)

3D SDF for HMDB0012969 (Heptanoyl-CoA)

3D-SDF for HMDB0012969 (Heptanoyl-CoA)

PDB for HMDB0012969 (Heptanoyl-CoA)

3D PDB for HMDB0012969 (Heptanoyl-CoA)

SMILES for HMDB0012969 (Heptanoyl-CoA)

INCHI for HMDB0012969 (Heptanoyl-CoA)

Structure for HMDB0012969 (Heptanoyl-CoA)

3D Structure for HMDB0012969 (Heptanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Transporters