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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001168

Secondary Accession Numbers

HMDB01168

Metabolite Identification

Common Name

2,4-Decadienoyl-CoA

Description

2,4-Decadienoyl-CoA belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Based on a literature review very few articles have been published on 2,4-Decadienoyl-CoA.

Structure

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


  Mrv0541 02231218572D          

 59 61  0  0  1  0            999 V2000
   22.0188  -15.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4058  -16.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8258  -15.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2384  -15.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4921  -16.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7383  -17.2976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6863  -14.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9326  -14.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -15.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1863  -16.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0634  -15.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2384  -16.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5668  -18.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4758  -15.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658  -16.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0634  -16.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809  -16.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2065  -17.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4758  -14.3321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7822  -18.3595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9975  -18.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0370  -19.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5272  -17.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0604  -16.1895    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2398  -16.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1467  -17.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9741  -15.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550  -15.6083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701  -14.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875  -16.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4224  -15.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686  -14.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361  -14.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898  -14.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572  -13.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109  -14.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2784  -13.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0321  -14.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6995  -13.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4532  -14.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1207  -13.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6056  -14.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7881  -13.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357  -12.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -14.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132  -12.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7711  -13.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149  -14.2666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475  -14.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338  -15.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938  -14.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264  -14.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726  -14.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052  -15.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515  -14.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841  -15.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303  -14.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629  -15.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093  -15.0134    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  2  0  0  0  0
 51 49  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
M  END

HMDB0001168
     RDKit          3D
2,4-Decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.8771   -1.8295    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8296   -1.0515    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -1.7980   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438   -2.2525   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -1.3474   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   -0.5283   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -0.6424   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149    0.1797   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961    0.1071   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    0.9648   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    0.7940   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    2.1306    0.8866 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    2.8152    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    1.8733    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    0.7126    2.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7517    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8875    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.5090    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.7404    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2182    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0442   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0332    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    1.3727   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.7857   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    0.8071   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6929   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.3318   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.2781   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.6805   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431    1.0775    0.0527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3666    2.4939    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    0.0761    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6878   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    2.0159   -1.0263 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0806    3.2802   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.9354   -2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638    2.0353   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    1.0934   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    1.1241   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4118    0.1588   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1909   -0.3351    0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8329   -1.5638    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0023   -2.6135    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6520   -3.5899    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8897   -3.1602   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5178   -3.7642   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0454   -5.0824   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -3.0810   -3.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1146   -1.8358   -3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085   -1.2513   -2.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3753   -1.8846   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1463   -0.4839    1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7402   -0.5586    2.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194    0.8542    1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1856    1.7543    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    2.5152    3.3308 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8693    2.0935    3.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946    2.0999    4.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    4.2167    3.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0831   -2.3215    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517   -2.6018    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322   -1.1132    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874   -0.0336    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762   -0.9748    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   -2.7316   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0064   -1.2369   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037   -3.0980   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6961   -2.8279   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7482   -0.7107   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652   -1.9981   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    0.1963   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -1.3604   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.9285   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.6060   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636    3.7856    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    3.1194    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.5820    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.4694    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -0.2186    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.1592    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.1338    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.5142    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.8788    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.9778   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.0185   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.1912   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.1214   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.1595   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.9671   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.7835   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.4746   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.1552   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.3821   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.9485    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.8111    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    1.3992   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560    1.2768   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    0.0988   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0087    2.1321   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9136    0.4441    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6740   -2.6721    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6588   -5.8173   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7812   -5.3739   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9196    2.4547    4.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7627    4.4359    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 54107  1  1
 58108  1  0
 59109  1  0
M  END


  Mrv0541 02231218572D          

 59 61  0  0  1  0            999 V2000
   22.0188  -15.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4058  -16.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8258  -15.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2384  -15.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4921  -16.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7383  -17.2976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6863  -14.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9326  -14.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -15.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1863  -16.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0634  -15.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2384  -16.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9093  -15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  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
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 19 11  1  0  0  0  0
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 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  2  0  0  0  0
 51 49  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001168

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C=C\C(=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/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
FASAKYLWSRDQOH-IKZSJNQUSA-N

> <FORMULA>
C31H50N7O17P3S

> <MOLECULAR_WEIGHT>
917.752

> <EXACT_MASS>
917.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
86.91221511878582

> <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-[(2E,4E)-deca-2,4-dienoylsulfanyl]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>
1.08

> <JCHEM_LOGP>
-3.2934592016330186

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.678771179858151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
211.25180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E,4E)-deca-2,4-dienoylsulfanyl]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

$$$$

HMDB0001168
     RDKit          3D
2,4-Decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.8771   -1.8295    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8296   -1.0515    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -1.7980   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438   -2.2525   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -1.3474   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   -0.5283   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -0.6424   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149    0.1797   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961    0.1071   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    0.9648   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    0.7940   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    2.1306    0.8866 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    2.8152    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    1.8733    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    0.7126    2.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7517    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8875    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.5090    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.7404    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2182    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0442   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0332    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    1.3727   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.7857   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    0.8071   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6929   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.3318   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.2781   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.6805   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431    1.0775    0.0527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3666    2.4939    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    0.0761    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6878   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    2.0159   -1.0263 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0806    3.2802   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.9354   -2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638    2.0353   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    1.0934   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    1.1241   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4118    0.1588   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1909   -0.3351    0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8329   -1.5638    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0023   -2.6135    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6520   -3.5899    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8897   -3.1602   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5178   -3.7642   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0454   -5.0824   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -3.0810   -3.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1146   -1.8358   -3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085   -1.2513   -2.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3753   -1.8846   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1463   -0.4839    1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.1856    1.7543    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    2.5152    3.3308 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8693    2.0935    3.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946    2.0999    4.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    4.2167    3.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4517   -2.6018    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322   -1.1132    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5037   -3.0980   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6961   -2.8279   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2746   -0.9778   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.0185   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.1912   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0829    2.1552   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.3821   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3925    1.3992   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9196    2.4547    4.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7627    4.4359    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      41.102 -29.100   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      39.957 -30.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.608 -29.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.378 -28.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.119 -31.662   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.711 -32.289   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      42.348 -26.942   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      40.941 -27.569   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      38.451 -29.811   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      37.681 -31.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.918 -28.087   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      43.378 -30.754   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      38.391 -33.795   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      45.688 -29.421   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      36.150 -31.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.918 -30.754   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.244 -30.060   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      41.452 -32.432   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      45.688 -26.753   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      36.927 -34.271   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      35.462 -34.747   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.402 -35.736   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      36.451 -32.806   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      33.713 -30.220   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      32.181 -30.381   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      33.874 -31.752   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.552 -28.689   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      31.276 -29.136   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      30.371 -27.889   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      30.030 -30.041   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.522 -28.230   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.235 -27.257   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.481 -26.352   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.888 -26.978   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.133 -26.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.540 -26.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.786 -25.794   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.193 -26.421   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.439 -25.516   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.846 -26.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.092 -25.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.997 -26.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.338 -24.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.187 -23.991   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.007 -27.674   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.278 -23.984   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.973 -24.542   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      16.828 -26.631   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      15.582 -27.536   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.743 -29.068   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.175 -26.910   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.929 -27.815   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.522 -27.189   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.276 -28.094   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.870 -27.467   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.624 -28.373   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.217 -27.746   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.971 -28.651   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.564 -28.025   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                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0001168
HETATM    1  C1  UNL     1      13.877  -1.830   1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.830  -1.052   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.168  -1.798  -0.866  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.144  -2.253  -1.794  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.227  -1.347  -2.485  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.303  -0.528  -1.685  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.986  -0.642  -1.788  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.115   0.180  -0.985  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.796   0.107  -1.037  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.928   0.965  -0.198  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.705   0.794  -0.330  1.00  0.00           O  
HETATM   12  S1  UNL     1       8.634   2.131   0.887  1.00  0.00           S  
HETATM   13  C11 UNL     1       7.485   2.815   2.073  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.081   1.873   3.153  1.00  0.00           C  
HETATM   15  N1  UNL     1       6.356   0.713   2.798  1.00  0.00           N  
HETATM   16  C13 UNL     1       5.002   0.752   2.242  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.545   1.887   2.128  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.405  -0.509   1.918  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.043  -0.740   1.497  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.443  -0.218   0.349  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.031   1.044  -0.076  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.189   2.033   0.726  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.416   1.373  -1.388  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.387   2.786  -1.513  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.076   0.807  -1.662  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.054  -0.693  -1.673  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.355   1.332  -3.036  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.972   1.278  -0.651  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.190   0.680  -1.002  1.00  0.00           O  
HETATM   30  P1  UNL     1      -3.443   1.077   0.053  1.00  0.00           P  
HETATM   31  O6  UNL     1      -3.367   2.494   0.534  1.00  0.00           O  
HETATM   32  O7  UNL     1      -3.280   0.076   1.438  1.00  0.00           O  
HETATM   33  O8  UNL     1      -4.949   0.688  -0.607  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.866   2.016  -1.026  1.00  0.00           P  
HETATM   35  O9  UNL     1      -5.081   3.280  -0.760  1.00  0.00           O  
HETATM   36  O10 UNL     1      -6.125   1.935  -2.711  1.00  0.00           O  
HETATM   37  O11 UNL     1      -7.364   2.035  -0.269  1.00  0.00           O  
HETATM   38  C22 UNL     1      -8.232   1.093  -0.763  1.00  0.00           C  
HETATM   39  C23 UNL     1      -9.584   1.124  -0.095  1.00  0.00           C  
HETATM   40  O12 UNL     1     -10.412   0.159  -0.628  1.00  0.00           O  
HETATM   41  C24 UNL     1     -11.191  -0.335   0.419  1.00  0.00           C  
HETATM   42  N3  UNL     1     -11.833  -1.564   0.079  1.00  0.00           N  
HETATM   43  C25 UNL     1     -12.002  -2.614   0.899  1.00  0.00           C  
HETATM   44  N4  UNL     1     -12.652  -3.590   0.218  1.00  0.00           N  
HETATM   45  C26 UNL     1     -12.890  -3.160  -1.018  1.00  0.00           C  
HETATM   46  C27 UNL     1     -13.518  -3.764  -2.102  1.00  0.00           C  
HETATM   47  N5  UNL     1     -14.045  -5.082  -1.992  1.00  0.00           N  
HETATM   48  N6  UNL     1     -13.617  -3.081  -3.247  1.00  0.00           N  
HETATM   49  C28 UNL     1     -13.115  -1.836  -3.336  1.00  0.00           C  
HETATM   50  N7  UNL     1     -12.509  -1.251  -2.293  1.00  0.00           N  
HETATM   51  C29 UNL     1     -12.375  -1.885  -1.110  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.146  -0.484   1.513  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.740  -0.559   2.772  1.00  0.00           O  
HETATM   54  C31 UNL     1      -9.419   0.854   1.364  1.00  0.00           C  
HETATM   55  O14 UNL     1     -10.186   1.754   2.143  1.00  0.00           O  
HETATM   56  P3  UNL     1      -9.302   2.515   3.331  1.00  0.00           P  
HETATM   57  O15 UNL     1      -7.869   2.093   3.405  1.00  0.00           O  
HETATM   58  O16 UNL     1      -9.995   2.100   4.841  1.00  0.00           O  
HETATM   59  O17 UNL     1      -9.454   4.217   3.239  1.00  0.00           O  
HETATM   60  H1  UNL     1      13.083  -2.321   0.646  1.00  0.00           H  
HETATM   61  H2  UNL     1      14.452  -2.602   1.770  1.00  0.00           H  
HETATM   62  H3  UNL     1      13.432  -1.113   1.972  1.00  0.00           H  
HETATM   63  H4  UNL     1      14.487  -0.034   0.293  1.00  0.00           H  
HETATM   64  H5  UNL     1      15.776  -0.975   1.009  1.00  0.00           H  
HETATM   65  H6  UNL     1      15.733  -2.732  -0.517  1.00  0.00           H  
HETATM   66  H7  UNL     1      16.006  -1.237  -1.397  1.00  0.00           H  
HETATM   67  H8  UNL     1      13.504  -3.098  -1.369  1.00  0.00           H  
HETATM   68  H9  UNL     1      14.696  -2.828  -2.624  1.00  0.00           H  
HETATM   69  H10 UNL     1      13.748  -0.711  -3.275  1.00  0.00           H  
HETATM   70  H11 UNL     1      12.565  -1.998  -3.147  1.00  0.00           H  
HETATM   71  H12 UNL     1      12.669   0.196  -1.008  1.00  0.00           H  
HETATM   72  H13 UNL     1      10.590  -1.360  -2.479  1.00  0.00           H  
HETATM   73  H14 UNL     1      10.500   0.929  -0.271  1.00  0.00           H  
HETATM   74  H15 UNL     1       8.368  -0.606  -1.718  1.00  0.00           H  
HETATM   75  H16 UNL     1       7.864   3.786   2.509  1.00  0.00           H  
HETATM   76  H17 UNL     1       6.566   3.119   1.501  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.992   1.582   3.733  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.417   2.469   3.871  1.00  0.00           H  
HETATM   79  H20 UNL     1       6.785  -0.219   2.927  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.533  -1.159   2.888  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.150  -1.134   1.255  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.384  -0.514   2.429  1.00  0.00           H  
HETATM   83  H24 UNL     1       2.898  -1.879   1.465  1.00  0.00           H  
HETATM   84  H25 UNL     1       2.275  -0.978  -0.435  1.00  0.00           H  
HETATM   85  H26 UNL     1       2.109   1.019  -2.197  1.00  0.00           H  
HETATM   86  H27 UNL     1       0.926   3.191  -0.750  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.887  -1.121  -2.254  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.001  -1.160  -0.670  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.909  -0.967  -2.241  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.517   1.783  -3.559  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.761   0.475  -3.627  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.083   2.155  -2.893  1.00  0.00           H  
HETATM   93  H34 UNL     1      -1.031   2.382  -0.653  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.692   0.948   0.372  1.00  0.00           H  
HETATM   95  H36 UNL     1      -2.945  -0.811   1.090  1.00  0.00           H  
HETATM   96  H37 UNL     1      -5.393   1.399  -3.135  1.00  0.00           H  
HETATM   97  H38 UNL     1      -8.356   1.277  -1.864  1.00  0.00           H  
HETATM   98  H39 UNL     1      -7.732   0.099  -0.635  1.00  0.00           H  
HETATM   99  H40 UNL     1     -10.009   2.132  -0.299  1.00  0.00           H  
HETATM  100  H41 UNL     1     -11.914   0.444   0.787  1.00  0.00           H  
HETATM  101  H42 UNL     1     -11.674  -2.672   1.930  1.00  0.00           H  
HETATM  102  H43 UNL     1     -13.659  -5.817  -2.626  1.00  0.00           H  
HETATM  103  H44 UNL     1     -14.781  -5.374  -1.335  1.00  0.00           H  
HETATM  104  H45 UNL     1     -13.224  -1.328  -4.294  1.00  0.00           H  
HETATM  105  H46 UNL     1      -9.504  -1.347   1.297  1.00  0.00           H  
HETATM  106  H47 UNL     1     -10.328  -1.258   3.332  1.00  0.00           H  
HETATM  107  H48 UNL     1      -8.384   0.828   1.706  1.00  0.00           H  
HETATM  108  H49 UNL     1     -10.920   2.455   4.889  1.00  0.00           H  
HETATM  109  H50 UNL     1      -9.763   4.436   2.307  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9    9   73
CONECT    9   10   74
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79
CONECT   16   17   17   18
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84
CONECT   21   22   22   23
CONECT   23   24   25   85
CONECT   24   86
CONECT   25   26   27   28
CONECT   26   87   88   89
CONECT   27   90   91   92
CONECT   28   29   93   94
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   95
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   96
CONECT   37   38
CONECT   38   39   97   98
CONECT   39   40   54   99
CONECT   40   41
CONECT   41   42   52  100
CONECT   42   43   51
CONECT   43   44   44  101
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  102  103
CONECT   48   49   49
CONECT   49   50  104
CONECT   50   51   51
CONECT   52   53   54  105
CONECT   53  106
CONECT   54   55  107
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  108
CONECT   59  109
END

HMDB0001168
     RDKit          3D
2,4-Decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
   13.8771   -1.8295    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8296   -1.0515    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -1.7980   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438   -2.2525   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -1.3474   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   -0.5283   -1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -0.6424   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149    0.1797   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961    0.1071   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    0.9648   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    0.7940   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    2.1306    0.8866 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848    2.8152    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    1.8733    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    0.7126    2.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7517    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    1.8875    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -0.5090    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.7404    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2182    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.0442   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    2.0332    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    1.3727   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.7857   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    0.8071   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6929   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    1.3318   -3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.2781   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    0.6805   -1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431    1.0775    0.0527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3666    2.4939    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    0.0761    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6878   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    2.0159   -1.0263 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0806    3.2802   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    1.9354   -2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638    2.0353   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    1.0934   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5843    1.1241   -0.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4118    0.1588   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1909   -0.3351    0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8329   -1.5638    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0023   -2.6135    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6520   -3.5899    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8897   -3.1602   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5178   -3.7642   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0454   -5.0824   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -3.0810   -3.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1146   -1.8358   -3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085   -1.2513   -2.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3753   -1.8846   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1463   -0.4839    1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7402   -0.5586    2.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4194    0.8542    1.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1856    1.7543    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    2.5152    3.3308 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8693    2.0935    3.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946    2.0999    4.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    4.2167    3.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0831   -2.3215    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517   -2.6018    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322   -1.1132    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874   -0.0336    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762   -0.9748    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   -2.7316   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0064   -1.2369   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037   -3.0980   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6961   -2.8279   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7482   -0.7107   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5652   -1.9981   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    0.1963   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -1.3604   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.9285   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.6060   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636    3.7856    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    3.1194    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922    1.5820    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.4694    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -0.2186    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.1592    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.1338    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.5142    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.8788    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.9778   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.0185   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.1912   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.1214   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -1.1595   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.9671   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    1.7835   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.4746   -3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    2.1552   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    2.3821   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.9485    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.8111    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    1.3992   -3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3560    1.2768   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    0.0988   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0087    2.1321   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9136    0.4441    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6740   -2.6721    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6588   -5.8173   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7812   -5.3739   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2241   -1.3277   -4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5044   -1.3467    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284   -1.2576    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841    0.8276    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9196    2.4547    4.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7627    4.4359    2.3069 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 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  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  8 73  1  0
  9 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 23 85  1  0
 24 86  1  0
 26 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 32 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  1
 41100  1  1
 43101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
 52105  1  6
 53106  1  0
 54107  1  1
 58108  1  0
 59109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e,Z)-17-Hydroxy-1-methyl-17-propyl-CoA	HMDB
(e,Z)-17-Hydroxy-1-methyl-17-propyl-coenzyme A	HMDB
2,4-Decadienoyl-coenzyme A	HMDB, MeSH
2-trans,4-cis-Decadienoyl-CoA	HMDB, MeSH
2-trans,4-cis-Decadienoyl-coenzyme A	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-[(2E,4E)-deca-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator, 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-[(2E,4E)-deca-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator, 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-[(2E,4E)-deca-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	Generator, HMDB
2,4-Decadienoyl-CoA	MeSH

Chemical Formula

C₃₁H₅₀N₇O₁₇P₃S

Average Molecular Weight

917.752

Monoisotopic Molecular Weight

917.219673435

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E)-deca-2,4-dienoylsulfanyl]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-[(2E,4E)-deca-2,4-dienoylsulfanyl]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

79315-17-6

SMILES

CCCCC\C=C\C=C\C(=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/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26?,30-/m1/s1

InChI Key

FASAKYLWSRDQOH-IKZSJNQUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl 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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0001168)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001168)

Source

Endogenous

Endogenous (HMDB: HMDB0001168)

Animal

Animal (HMDB: HMDB0001168)

Exogenous

Food

Food (HMDB: HMDB0001168)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0001168)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0001168)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0001168)

Lipid metabolism pathway (HMDB: HMDB0001168)

Cellular process

Cell signaling (HMDB: HMDB0001168)

Biochemical process

Lipid transport (HMDB: HMDB0001168)

Role

Biological role

Energy source (HMDB: HMDB0001168)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001168)

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	2.18 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	211.25 m³·mol⁻¹	ChemAxon
Polarizability	86.91 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
AllCCS	[M+H]+	274.137	32859911
AllCCS	[M-H]-	273.604	32859911
DeepCCS	[M+H]+	248.394	30932474
DeepCCS	[M-H]-	246.632	30932474
DeepCCS	[M-2H]-	280.663	30932474
DeepCCS	[M+Na]+	254.858	30932474
AllCCS	[M+H]+	274.1	32859911
AllCCS	[M+H-H2O]+	274.6	32859911
AllCCS	[M+NH4]+	273.6	32859911
AllCCS	[M+Na]+	273.5	32859911
AllCCS	[M-H]-	273.6	32859911
AllCCS	[M+Na-2H]-	278.9	32859911
AllCCS	[M+HCOO]-	284.7	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.	4.9 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7132 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	399.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2164.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.9 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	549.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	878.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	909.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.2 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	798.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	205.1 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	73.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 10V, Positive-QTOF	splash10-000i-1920100101-3c2fb24a354c97db3e92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 20V, Positive-QTOF	splash10-000i-0940300000-3950d105ebfdb52a21fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-3a19e1141a29dc30b9c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 10V, Negative-QTOF	splash10-00nb-2911030312-e6492f1b037bd1b5b15a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 20V, Negative-QTOF	splash10-001i-3911010000-2323029ac00b1c3213d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 40V, Negative-QTOF	splash10-057i-5900000000-d978930a02fb45da416d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 10V, Positive-QTOF	splash10-014i-0000000109-03d6408575635a4d741d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 20V, Positive-QTOF	splash10-000i-0910100363-e6d09dd6d7f77fe93d77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 40V, Positive-QTOF	splash10-03di-0112900000-4bb21835c1bb04e0624f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 10V, Negative-QTOF	splash10-014i-0000000009-4c59834faae379b3a018	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 20V, Negative-QTOF	splash10-016r-4400403948-d7b8a99712c8722a4c86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Decadienoyl-CoA 40V, Negative-QTOF	splash10-00p0-5302512931-d035f6b13799b1f40570	2021-09-23	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

FDB022461

KNApSAcK ID

Not Available

Chemspider ID

17216075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6050

PubChem Compound

22833562

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Cuebas D, Schulz H. Evidence for a modified pathway of linoleate degradation. Metabolism of 2,4-decadienoyl coenzyme A. J Biol Chem. 1982 Dec 10;257(23):14140-4.. .

Showing metabocard for 2,4-Decadienoyl-CoA (HMDB0001168)

MOL for HMDB0001168 (2,4-Decadienoyl-CoA)

3D MOL for HMDB0001168 (2,4-Decadienoyl-CoA)

3D SDF for HMDB0001168 (2,4-Decadienoyl-CoA)

3D-SDF for HMDB0001168 (2,4-Decadienoyl-CoA)

PDB for HMDB0001168 (2,4-Decadienoyl-CoA)

3D PDB for HMDB0001168 (2,4-Decadienoyl-CoA)

SMILES for HMDB0001168 (2,4-Decadienoyl-CoA)

INCHI for HMDB0001168 (2,4-Decadienoyl-CoA)

Structure for HMDB0001168 (2,4-Decadienoyl-CoA)

3D Structure for HMDB0001168 (2,4-Decadienoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra