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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 05:17:34 UTC

Update Date

2022-03-07 03:17:53 UTC

HMDB ID

HMDB0062344

Secondary Accession Numbers

HMDB62344

Metabolite Identification

Common Name

2-trans-4-cis-decadienoyl-CoA

Description

(2E,4Z)-deca-2,4-dienoyl-CoA, also known as 2-trans-4-cis-decadienoyl-CoA or (2E,4Z)-decadienoyl-CoA, belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Thus, (2E,4Z)-deca-2,4-dienoyl-CoA is considered to be a fatty ester lipid molecule (2E,4Z)-deca-2,4-dienoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 10181208522D          

 61 63  0  0  1  0            999 V2000
   15.4906    4.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498    1.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7787    1.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7787    0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0807    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9222    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6366    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2241    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3511    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.6531    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4781    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.6821    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3083    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 43 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 52 61  1  0  0  0  0
 55 61  1  0  0  0  0
M  END

HMDB0062344
     RDKit          3D
2-trans-4-cis-decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
    9.3186   -1.6069    5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087   -2.2173    3.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610   -1.0870    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7676   -1.5684    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -2.2895    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5111   -1.4134    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -0.9992   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -1.3521   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141   -0.8610   -2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -1.2037   -4.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699   -2.0249   -3.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -0.4711   -5.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    0.1690   -5.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.8616   -5.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.2092   -5.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    0.0904   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.2537   -3.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.7886   -4.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1201   -3.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.1639   -2.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.6569   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    1.8752   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.0045    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7780   -1.3822   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4873    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.9640    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.3001    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.3881    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.1480   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.0857   -0.7110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5597    2.1700   -1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.4450   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.2770    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.2767    0.2847 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6331   -0.9961    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.0431   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.1701    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4524    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    1.3713    1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8258    1.6773    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0821    2.1328    0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.9119   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    2.7674   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2834    2.2337   -1.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6232    1.0139   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4982    0.0460   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3097    0.2103   -3.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5745   -1.0811   -1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -1.2518   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222   -0.2940    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8402    0.8244   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4780    1.5358    2.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6509    2.5123    3.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2887    0.6551    2.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    0.6215    3.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574   -0.9948    4.3762 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5138   -1.4533    4.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8565   -1.9921    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -1.2154    5.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -0.6564    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   -1.3762    5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -2.2827    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -2.7888    3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6156   -2.9488    4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -0.3877    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -0.4633    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -2.2978    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672   -0.7074    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -3.1568    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -2.7718    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121   -1.0854    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -0.3627   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -1.9899   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580   -0.2083   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.5346   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    1.0643   -6.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -1.3178   -6.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.6750   -5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.0322   -6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.8688   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    0.7983   -5.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.7848   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8121   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.2288   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.2065    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.7202   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.1231    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.6352    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    2.2156    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.4513    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2481    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2664    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.8060    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.6551    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0755   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.7003   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.2346    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.4851    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    2.2762    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9826    3.2441    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8999    3.7592   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2338    0.6624   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9980   -0.1081   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9229   -2.1597    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4302   -0.3456    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4920   -2.5755    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4012   -0.3564    6.4953 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
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  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
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 20 21  1  0
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 52105  1  6
 53106  1  0
 54107  1  6
 58108  1  0
 59109  1  0
M  END


  Mrv0541 10181208522D          

 61 63  0  0  1  0            999 V2000
   15.4906    4.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    5.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    6.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4906    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3485    1.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6353    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0643    2.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4932    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2077    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0491    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0656    2.1342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7800    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4945    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2090    1.7217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9627    2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5147    1.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1022    0.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.4378   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2952    0.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   29.8975    0.6041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1524    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6426   -0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1129    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3352    1.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7477    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5546    2.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6409    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.0620    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2221   -0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4684   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8010    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8872    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 43 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 52 61  1  0  0  0  0
 55 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062344

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C([H])=C(\[H])/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/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-IMVFQKDNSA-N

> <FORMULA>
C31H50N7O17P3S

> <MOLECULAR_WEIGHT>
917.752

> <EXACT_MASS>
917.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
86.60805801892482

> <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-({[({[(3R)-3-{[2-({2-[(2E,4Z)-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>
-3.2934592016330195

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
211.2518

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-trans-4-cis-decadienoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062344
     RDKit          3D
2-trans-4-cis-decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
    9.3186   -1.6069    5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087   -2.2173    3.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610   -1.0870    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7676   -1.5684    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -2.2895    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5111   -1.4134    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -0.9992   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -1.3521   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141   -0.8610   -2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -1.2037   -4.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699   -2.0249   -3.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -0.4711   -5.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    0.1690   -5.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.8616   -5.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.2092   -5.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    0.0904   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.2537   -3.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.7886   -4.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1201   -3.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.1639   -2.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.6569   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    1.8752   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.0045    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7780   -1.3822   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4873    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.9640    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.3001    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.3881    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.1480   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.0857   -0.7110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5597    2.1700   -1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.4450   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.2770    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.2767    0.2847 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6331   -0.9961    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.0431   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.1701    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4524    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    1.3713    1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8258    1.6773    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0821    2.1328    0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.9119   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    2.7674   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2834    2.2337   -1.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6232    1.0139   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4982    0.0460   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3097    0.2103   -3.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5745   -1.0811   -1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -1.2518   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222   -0.2940    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8402    0.8244   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4780    1.5358    2.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6509    2.5123    3.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2887    0.6551    2.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    0.6215    3.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574   -0.9948    4.3762 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5138   -1.4533    4.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8565   -1.9921    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -1.2154    5.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -0.6564    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   -1.3762    5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -2.2827    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -2.7888    3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6156   -2.9488    4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -0.3877    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -0.4633    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -2.2978    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672   -0.7074    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -3.1568    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -2.7718    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121   -1.0854    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -0.3627   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -1.9899   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580   -0.2083   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.5346   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    1.0643   -6.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -1.3178   -6.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.6750   -5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.0322   -6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.8688   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    0.7983   -5.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.7848   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8121   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.2288   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.2065    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.7202   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.1231    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.6352    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    2.2156    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.4513    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2481    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2664    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.8060    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.6551    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0755   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.7003   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.2346    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.4851    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    2.2762    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9826    3.2441    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8999    3.7592   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2338    0.6624   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9980   -0.1081   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9229   -2.1597    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4043    0.9448    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9760    2.0555    4.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.3456    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4920   -2.5755    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4012   -0.3564    6.4953 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
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 41 52  1  0
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 52 54  1  0
 54 55  1  0
 55 56  1  0
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 56 58  1  0
 56 59  1  0
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 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
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  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
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 32 95  1  0
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 41100  1  1
 43101  1  0
 47102  1  0
 47103  1  0
 49104  1  0
 52105  1  6
 53106  1  0
 54107  1  6
 58108  1  0
 59109  1  0
M  END

HEADER    PROTEIN                                 18-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-OCT-12         0                                  
HETATM    1  H   UNK     0      28.916   7.834   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      30.250   7.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.583   7.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.583   9.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.917  10.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.917  11.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.251  12.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.250   5.524   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      28.916   4.754   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      31.583   4.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.583   3.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.917   2.444   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      32.917   0.904   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      34.251   3.214   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      35.584   2.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.918   3.214   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      38.252   2.444   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      39.585   3.214   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.585   4.754   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      40.919   2.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.253   3.214   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      43.586   2.444   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      44.920   3.214   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      44.920   4.754   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      46.254   2.444   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      46.254   0.904   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      47.587   3.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.357   1.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.817   4.547   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.921   3.984   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      50.255   3.214   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      51.588   3.984   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      52.358   2.650   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      50.818   5.317   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      52.922   4.754   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      54.256   3.984   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      53.486   2.650   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      55.026   5.317   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      55.589   3.214   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      56.923   3.984   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.257   3.214   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      59.664   3.840   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      60.694   2.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.924   1.362   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      60.551  -0.045   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      58.418   1.682   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      57.273   0.652   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      55.809   1.128   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      56.284   2.592   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      55.333  -0.337   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      54.344   1.603   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      62.226   2.857   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      62.996   4.190   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      64.502   3.870   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      64.663   2.339   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      65.909   1.433   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      67.316   2.060   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      65.748  -0.098   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      64.341  -0.724   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      63.095   0.181   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      63.256   1.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   43   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   52   55                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0062344
HETATM    1  C1  UNL     1       9.319  -1.607   5.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.809  -2.217   3.942  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.261  -1.087   3.075  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.768  -1.568   1.764  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.681  -2.290   0.990  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.511  -1.413   0.773  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.133  -0.999  -0.389  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.838  -1.352  -1.620  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.414  -0.861  -2.787  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.110  -1.204  -4.032  1.00  0.00           C  
HETATM   11  O1  UNL     1      10.070  -2.025  -3.956  1.00  0.00           O  
HETATM   12  S1  UNL     1       8.612  -0.471  -5.545  1.00  0.00           S  
HETATM   13  C11 UNL     1       6.962   0.169  -5.568  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.908  -0.862  -5.973  1.00  0.00           C  
HETATM   15  N1  UNL     1       4.616  -0.209  -5.910  1.00  0.00           N  
HETATM   16  C13 UNL     1       4.068   0.090  -4.619  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.699  -0.254  -3.615  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.773   0.789  -4.529  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.793   0.120  -3.625  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.173  -0.164  -2.295  1.00  0.00           N  
HETATM   21  C16 UNL     1       2.585   0.657  -1.243  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.694   1.875  -1.353  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.905  -0.004   0.081  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.778  -1.382  -0.026  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.070   0.487   1.214  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.289   1.964   1.513  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.386  -0.300   2.447  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.567   0.388   0.877  1.00  0.00           C  
HETATM   29  O5  UNL     1       0.283   1.148  -0.220  1.00  0.00           O  
HETATM   30  P1  UNL     1      -1.311   1.086  -0.711  1.00  0.00           P  
HETATM   31  O6  UNL     1      -1.560   2.170  -1.763  1.00  0.00           O  
HETATM   32  O7  UNL     1      -1.610  -0.445  -1.422  1.00  0.00           O  
HETATM   33  O8  UNL     1      -2.399   1.277   0.570  1.00  0.00           O  
HETATM   34  P2  UNL     1      -3.759   0.277   0.285  1.00  0.00           P  
HETATM   35  O9  UNL     1      -3.633  -0.996   1.074  1.00  0.00           O  
HETATM   36  O10 UNL     1      -3.766  -0.043  -1.400  1.00  0.00           O  
HETATM   37  O11 UNL     1      -5.129   1.170   0.681  1.00  0.00           O  
HETATM   38  C22 UNL     1      -6.011   0.452   1.510  1.00  0.00           C  
HETATM   39  C23 UNL     1      -7.206   1.371   1.743  1.00  0.00           C  
HETATM   40  O12 UNL     1      -7.826   1.677   0.553  1.00  0.00           O  
HETATM   41  C24 UNL     1      -9.082   2.133   0.911  1.00  0.00           C  
HETATM   42  N3  UNL     1     -10.052   1.912  -0.151  1.00  0.00           N  
HETATM   43  C25 UNL     1     -10.334   2.767  -1.140  1.00  0.00           C  
HETATM   44  N4  UNL     1     -11.283   2.234  -1.961  1.00  0.00           N  
HETATM   45  C26 UNL     1     -11.623   1.014  -1.498  1.00  0.00           C  
HETATM   46  C27 UNL     1     -12.498   0.046  -1.893  1.00  0.00           C  
HETATM   47  N5  UNL     1     -13.310   0.210  -3.050  1.00  0.00           N  
HETATM   48  N6  UNL     1     -12.575  -1.081  -1.156  1.00  0.00           N  
HETATM   49  C28 UNL     1     -11.815  -1.252  -0.063  1.00  0.00           C  
HETATM   50  N7  UNL     1     -10.922  -0.294   0.367  1.00  0.00           N  
HETATM   51  C29 UNL     1     -10.840   0.824  -0.359  1.00  0.00           C  
HETATM   52  C30 UNL     1      -9.478   1.536   2.213  1.00  0.00           C  
HETATM   53  O13 UNL     1      -9.651   2.512   3.202  1.00  0.00           O  
HETATM   54  C31 UNL     1      -8.289   0.655   2.526  1.00  0.00           C  
HETATM   55  O14 UNL     1      -8.025   0.622   3.891  1.00  0.00           O  
HETATM   56  P3  UNL     1      -7.957  -0.995   4.376  1.00  0.00           P  
HETATM   57  O15 UNL     1      -6.514  -1.453   4.331  1.00  0.00           O  
HETATM   58  O16 UNL     1      -8.856  -1.992   3.385  1.00  0.00           O  
HETATM   59  O17 UNL     1      -8.473  -1.215   5.970  1.00  0.00           O  
HETATM   60  H1  UNL     1       8.800  -0.656   5.051  1.00  0.00           H  
HETATM   61  H2  UNL     1      10.158  -1.376   5.941  1.00  0.00           H  
HETATM   62  H3  UNL     1       8.573  -2.283   5.750  1.00  0.00           H  
HETATM   63  H4  UNL     1       8.945  -2.789   3.554  1.00  0.00           H  
HETATM   64  H5  UNL     1      10.616  -2.949   4.128  1.00  0.00           H  
HETATM   65  H6  UNL     1       9.396  -0.388   2.857  1.00  0.00           H  
HETATM   66  H7  UNL     1      11.049  -0.463   3.577  1.00  0.00           H  
HETATM   67  H8  UNL     1      11.596  -2.298   1.944  1.00  0.00           H  
HETATM   68  H9  UNL     1      11.167  -0.707   1.149  1.00  0.00           H  
HETATM   69  H10 UNL     1       9.306  -3.157   1.632  1.00  0.00           H  
HETATM   70  H11 UNL     1      10.031  -2.772   0.073  1.00  0.00           H  
HETATM   71  H12 UNL     1       7.912  -1.085   1.657  1.00  0.00           H  
HETATM   72  H13 UNL     1       7.254  -0.363  -0.439  1.00  0.00           H  
HETATM   73  H14 UNL     1       9.690  -1.990  -1.667  1.00  0.00           H  
HETATM   74  H15 UNL     1       7.558  -0.208  -2.791  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.664   0.535  -4.555  1.00  0.00           H  
HETATM   76  H17 UNL     1       6.891   1.064  -6.228  1.00  0.00           H  
HETATM   77  H18 UNL     1       6.112  -1.318  -6.956  1.00  0.00           H  
HETATM   78  H19 UNL     1       5.870  -1.675  -5.205  1.00  0.00           H  
HETATM   79  H20 UNL     1       4.106   0.032  -6.770  1.00  0.00           H  
HETATM   80  H21 UNL     1       2.891   1.869  -4.263  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.322   0.798  -5.560  1.00  0.00           H  
HETATM   82  H23 UNL     1       0.864   0.785  -3.657  1.00  0.00           H  
HETATM   83  H24 UNL     1       1.419  -0.812  -4.139  1.00  0.00           H  
HETATM   84  H25 UNL     1       2.133  -1.229  -2.029  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.974   0.206   0.370  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.867  -1.720  -0.042  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.290   2.123   2.000  1.00  0.00           H  
HETATM   88  H29 UNL     1       2.123   2.635   0.685  1.00  0.00           H  
HETATM   89  H30 UNL     1       1.554   2.216   2.309  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.559  -0.451   3.135  1.00  0.00           H  
HETATM   91  H32 UNL     1       3.239   0.248   2.949  1.00  0.00           H  
HETATM   92  H33 UNL     1       2.857  -1.266   2.118  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.021   0.806   1.779  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.327  -0.655   0.678  1.00  0.00           H  
HETATM   95  H36 UNL     1      -1.682  -1.076  -0.667  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.252   0.700  -1.857  1.00  0.00           H  
HETATM   97  H38 UNL     1      -5.470   0.235   2.433  1.00  0.00           H  
HETATM   98  H39 UNL     1      -6.347  -0.485   1.034  1.00  0.00           H  
HETATM   99  H40 UNL     1      -6.933   2.276   2.303  1.00  0.00           H  
HETATM  100  H41 UNL     1      -8.983   3.244   1.086  1.00  0.00           H  
HETATM  101  H42 UNL     1      -9.900   3.759  -1.313  1.00  0.00           H  
HETATM  102  H43 UNL     1     -14.234   0.662  -2.943  1.00  0.00           H  
HETATM  103  H44 UNL     1     -12.998  -0.108  -3.977  1.00  0.00           H  
HETATM  104  H45 UNL     1     -11.923  -2.160   0.481  1.00  0.00           H  
HETATM  105  H46 UNL     1     -10.404   0.945   2.219  1.00  0.00           H  
HETATM  106  H47 UNL     1      -9.976   2.056   4.023  1.00  0.00           H  
HETATM  107  H48 UNL     1      -8.430  -0.346   2.082  1.00  0.00           H  
HETATM  108  H49 UNL     1      -9.492  -2.576   3.910  1.00  0.00           H  
HETATM  109  H50 UNL     1      -8.401  -0.356   6.495  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

HMDB0062344
     RDKit          3D
2-trans-4-cis-decadienoyl-CoA
109111  0  0  0  0  0  0  0  0999 V2000
    9.3186   -1.6069    5.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087   -2.2173    3.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2610   -1.0870    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7676   -1.5684    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -2.2895    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5111   -1.4134    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328   -0.9992   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -1.3521   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141   -0.8610   -2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -1.2037   -4.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0699   -2.0249   -3.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115   -0.4711   -5.5450 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    0.1690   -5.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -0.8616   -5.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.2092   -5.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    0.0904   -4.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.2537   -3.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.7886   -4.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    0.1201   -3.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.1639   -2.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.6569   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    1.8752   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -0.0045    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7780   -1.3822   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.4873    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.9640    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.3001    2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.3881    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.1480   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.0857   -0.7110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5597    2.1700   -1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.4450   -1.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.2770    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.2767    0.2847 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6331   -0.9961    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.0431   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.1701    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4524    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    1.3713    1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8258    1.6773    0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0821    2.1328    0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0519    1.9119   -0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    2.7674   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2834    2.2337   -1.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6232    1.0139   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4982    0.0460   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3097    0.2103   -3.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5745   -1.0811   -1.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -1.2518   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222   -0.2940    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8402    0.8244   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4780    1.5358    2.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6509    2.5123    3.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2887    0.6551    2.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    0.6215    3.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574   -0.9948    4.3762 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5138   -1.4533    4.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8565   -1.9921    3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4727   -1.2154    5.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -0.6564    5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   -1.3762    5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -2.2827    5.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -2.7888    3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6156   -2.9488    4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -0.3877    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -0.4633    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -2.2978    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1672   -0.7074    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -3.1568    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -2.7718    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121   -1.0854    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -0.3627   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903   -1.9899   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580   -0.2083   -2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.5346   -4.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    1.0643   -6.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -1.3178   -6.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.6750   -5.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    0.0322   -6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.8688   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    0.7983   -5.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.7848   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.8121   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.2288   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.2065    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.7202   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.1231    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.6352    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    2.2156    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -0.4513    3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2481    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2664    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.8060    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.6551    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.0755   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.7003   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.2346    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3466   -0.4851    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    2.2762    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9826    3.2441    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8999    3.7592   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2338    0.6624   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9980   -0.1081   -3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9229   -2.1597    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4043    0.9448    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9760    2.0555    4.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4302   -0.3456    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4920   -2.5755    3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4012   -0.3564    6.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 54107  1  6
 58108  1  0
 59109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2-trans,4-cis)-Deca-2,4-dienoyl-coenzyme A	ChEBI
(2E,4Z)-Decadienoyl-CoA	ChEBI
(2t,4C)-Deca-2,4-dienoyl-CoA	ChEBI
2-trans-4-cis-Decadienoyl-CoA	ChEBI
2-trans-4-cis-Decadienoyl-coenzyme A	ChEBI
2,4-Decadienoyl-CoA	MeSH
2-trans,4-cis-Decadienoyl-CoA	MeSH
2,4-Decadienoyl-coenzyme A	MeSH, HMDB

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-({[({[(3R)-3-{[2-({2-[(2E,4Z)-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

2-trans-4-cis-decadienoyl-coa

CAS Registry Number

Not Available

SMILES

CCCCC\C([H])=C(\[H])/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/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-IMVFQKDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Imidolactam
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Phosphoric acid ester
Oxolane
Heteroaromatic compound
Azole
Imidazole
Carbothioic s-ester
Amino acid or derivatives
Thiocarboxylic acid ester
Secondary alcohol
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Primary amine
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.18 g/l	ALOGPS
LogP	1.08	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	86.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	300.548	30932474
DeepCCS	[M+Na]+	275.186	30932474
AllCCS	[M+H]+	274.3	32859911
AllCCS	[M+H-H2O]+	274.8	32859911
AllCCS	[M+NH4]+	273.8	32859911
AllCCS	[M+Na]+	273.6	32859911
AllCCS	[M-H]-	274.1	32859911
AllCCS	[M+Na-2H]-	279.3	32859911
AllCCS	[M+HCOO]-	285.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 10V, Positive-QTOF	splash10-000i-1920100102-83ee1731c0b14b738203	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 20V, Positive-QTOF	splash10-000i-0940300000-833c0870dd065d229d88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-775d6574377fd5c3ac4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 10V, Negative-QTOF	splash10-00nb-2911030312-68fc598514861638cee3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 20V, Negative-QTOF	splash10-001j-3911010000-0bd9283e50682d1d0a47	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 40V, Negative-QTOF	splash10-057i-4900100000-fc65e4e5536d02bd6f56	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 10V, Positive-QTOF	splash10-014i-0000000109-e79498052261e3f41b17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 20V, Positive-QTOF	splash10-0ldi-0011201594-940394dd547a8fbf686c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 40V, Positive-QTOF	splash10-03di-0112900000-41ffa66eecd4e7444b0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 10V, Negative-QTOF	splash10-014i-0000000009-4c59834faae379b3a018	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 20V, Negative-QTOF	splash10-016r-4300303947-183420e5c5f9ad2a7180	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-trans-4-cis-decadienoyl-CoA 40V, Negative-QTOF	splash10-00p1-5303412940-fa4f1dd2e27b845cedbe	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6444117

PDB ID

Not Available

ChEBI ID

29119

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

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

Showing metabocard for 2-trans-4-cis-decadienoyl-CoA (HMDB0062344)

MOL for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

3D MOL for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

3D SDF for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

3D-SDF for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

PDB for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

3D PDB for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

SMILES for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

INCHI for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

Structure for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

3D Structure for HMDB0062344 (2-trans-4-cis-decadienoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra