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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:20:18 UTC

Update Date

2021-09-24 10:20:18 UTC

HMDB ID

HMDB0304510

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-delta2, cis-delta4-decadienoyl-CoA

Description

Trans-delta2, cis-delta4-decadienoyl-coa is also known as (2e,4z)-decadienoyl-coa. Trans-delta2, cis-delta4-decadienoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-delta2, cis-delta4-decadienoyl-coa can be found in a number of food items such as tartary buckwheat, bitter gourd, mulberry, and ginger, which makes trans-delta2, cis-delta4-decadienoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517162D          

 68 70  0  0  1  0            999 V2000
    3.7183   10.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   11.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   12.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   15.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   15.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  1  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  4  0  0  0
 33 21  2  0  0  0  0
 34 13  1  4  0  0  0
 34 29  2  0  0  0  0
 35 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  2  0  0  0  0
 37 19  2  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 24 41  1  6  0  0  0
 26 42  1  6  0  0  0
 43 29  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 20  1  0  0  0  0
 53 30  1  0  0  0  0
 25 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 15  1  0  0  0  0
 59 22  1  0  0  0  0
 60  8  1  0  0  0  0
 61  9  1  0  0  0  0
 62 10  1  0  0  0  0
 63 11  1  0  0  0  0
 20 64  1  6  0  0  0
 24 65  1  1  0  0  0
 25 66  1  1  0  0  0
 26 67  1  6  0  0  0
 30 68  1  6  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END

HMDB0304510
     RDKit          3D
trans-delta2, cis-delta4-decadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   18.0825   -1.0194    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8700   -1.2964   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7268   -0.3581   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5382   -0.6655   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    0.3050   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0593   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0820   -0.2841   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372   -0.4521    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   -0.8024    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -0.9822    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -0.8154    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -1.4288    2.6584 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.3644    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.0672    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    0.1854   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.1738   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.3092   -1.4169 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3013    0.0327    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2619    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1749    2.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.9869    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.9669    3.9760 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6541    0.7864    1.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2379    0.7373    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    1.7878    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    1.6339    3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    3.2113    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.5661    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7669   -0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.5229   -1.7771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9288    2.8319   -2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.9552   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.3983   -1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    0.6331   -1.8854 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7553    0.5542   -3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    2.1645   -1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.5468   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.6912   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -1.7693   -1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2640   -1.4641   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -2.2756    0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3401   -1.4693    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6213   -1.8263    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2708   -0.8188    1.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4197    0.2037    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5923    1.4652    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8424    1.8426    2.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5164    2.2785    2.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3307    1.9147    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2141    0.6802    1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2242   -0.2105    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9413   -2.8242   -1.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5553   -4.1665   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2367   -1.9837   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1419   -2.6332   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9036   -1.6585   -4.4967 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1505   -2.3203   -5.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8098   -1.3003   -5.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.3810   -0.1730   -3.8167 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8057   -0.3598    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   -1.9266    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7876   -0.3943   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5773   -2.3479   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1382   -1.2053   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594   -0.5168    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0500    0.6826   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588   -1.6896   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7781   -0.4866   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8529    1.3199   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061    0.2056    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540    0.1642   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389   -0.4552   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   -0.3115    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759   -0.9577   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576   -1.9176    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.8623    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.5463    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.5616    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.8284    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.1825    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.5416    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    2.0934    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2134    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.0535   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5945    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.8902    3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    2.3108    3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.5736    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.2768    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    3.8535    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    0.5373    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.2768    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.6397   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.4712   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502    0.2712   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.8904   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769   -2.7522   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9716   -3.0730    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0102   -2.8005    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387    2.2909    3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7660    1.7055    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942    2.6140    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0283   -2.6878   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9700   -4.3489   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7683   -1.0168   -2.1983 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  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  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
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 23 83  1  1
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 32 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 41 98  1  1
 43 99  1  0
 47100  1  0
 47101  1  0
 49102  1  0
 52103  1  1
 53104  1  0
 54105  1  6
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END


  Mrv1533007131517162D          

 68 70  0  0  1  0            999 V2000
    3.7183   10.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   11.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   12.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   14.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   15.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   15.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 20 16  1  1  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  4  0  0  0
 33 21  2  0  0  0  0
 34 13  1  4  0  0  0
 34 29  2  0  0  0  0
 35 18  2  0  0  0  0
 35 27  1  0  0  0  0
 36 18  1  0  0  0  0
 36 28  2  0  0  0  0
 37 19  2  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 24 41  1  6  0  0  0
 26 42  1  6  0  0  0
 43 29  1  0  0  0  0
 51 16  1  0  0  0  0
 52 17  1  0  0  0  0
 53 20  1  0  0  0  0
 53 30  1  0  0  0  0
 25 54  1  1  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 15  1  0  0  0  0
 59 22  1  0  0  0  0
 60  8  1  0  0  0  0
 61  9  1  0  0  0  0
 62 10  1  0  0  0  0
 63 11  1  0  0  0  0
 20 64  1  6  0  0  0
 24 65  1  1  0  0  0
 25 66  1  1  0  0  0
 26 67  1  6  0  0  0
 30 68  1  6  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
HMDB0304510

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <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)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
FASAKYLWSRDQOH-IMVFQKDNSA-J

> <FORMULA>
C31H46N7O17P3S

> <MOLECULAR_WEIGHT>
913.72

> <EXACT_MASS>
913.190569537

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
83.84727181768108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
-0.6043306327085243

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8950893629049332

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199657673797454

> <JCHEM_PKA_STRONGEST_BASIC>
4.903279794517148

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
231.15240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304510
     RDKit          3D
trans-delta2, cis-delta4-decadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   18.0825   -1.0194    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8700   -1.2964   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7268   -0.3581   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5382   -0.6655   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    0.3050   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0593   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0820   -0.2841   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372   -0.4521    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   -0.8024    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -0.9822    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -0.8154    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -1.4288    2.6584 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.3644    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.0672    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    0.1854   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.1738   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.3092   -1.4169 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3013    0.0327    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2619    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1749    2.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.9869    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.9669    3.9760 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6541    0.7864    1.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2379    0.7373    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    1.7878    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    1.6339    3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    3.2113    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.5661    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7669   -0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.5229   -1.7771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9288    2.8319   -2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.9552   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.3983   -1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    0.6331   -1.8854 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7553    0.5542   -3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    2.1645   -1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.5468   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.6912   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -1.7693   -1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2640   -1.4641   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -2.2756    0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3401   -1.4693    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6213   -1.8263    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2708   -0.8188    1.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4197    0.2037    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5923    1.4652    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8424    1.8426    2.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5164    2.2785    2.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3307    1.9147    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2141    0.6802    1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2242   -0.2105    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9413   -2.8242   -1.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5553   -4.1665   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2367   -1.9837   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1419   -2.6332   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9036   -1.6585   -4.4967 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1505   -2.3203   -5.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8098   -1.3003   -5.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.3810   -0.1730   -3.8167 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8057   -0.3598    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   -1.9266    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7876   -0.3943   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5773   -2.3479   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1382   -1.2053   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594   -0.5168    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0500    0.6826   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588   -1.6896   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7781   -0.4866   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8529    1.3199   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061    0.2056    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540    0.1642   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389   -0.4552   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   -0.3115    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759   -0.9577   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576   -1.9176    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.8623    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.5463    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.5616    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.8284    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.1825    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.5416    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    2.0934    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2134    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.0535   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5945    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.8902    3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    2.3108    3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.5736    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.2768    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    3.8535    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    0.5373    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.2768    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.6397   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.4712   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502    0.2712   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.8904   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769   -2.7522   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9716   -3.0730    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0102   -2.8005    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387    2.2909    3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7660    1.7055    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942    2.6140    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0283   -2.6878   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9700   -4.3489   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7683   -1.0168   -2.1983 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  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  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
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 23 83  1  1
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 32 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 41 98  1  1
 43 99  1  0
 47100  1  0
 47101  1  0
 49102  1  0
 52103  1  1
 53104  1  0
 54105  1  6
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.941  20.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.941  21.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.607  22.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.607  23.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.273  24.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.273  26.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -23.533  11.883   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0       5.607  27.012   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.940  28.552   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.606  24.702   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.272  28.552   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   60                                                  
CONECT    9    8   10   61                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   22   63                                                  
CONECT   12   13   21                                                       
CONECT   13   12   34                                                       
CONECT   14   15   33                                                       
CONECT   15   14   59                                                       
CONECT   16   20   51                                                       
CONECT   17   31   52                                                       
CONECT   18   35   36                                                       
CONECT   19   37   38                                                       
CONECT   20   16   25   53   64                                             
CONECT   21   12   33   39                                                  
CONECT   22   11   40   59                                                  
CONECT   23   27   28   37                                                  
CONECT   24   25   30   41   65                                             
CONECT   25   20   24   54   66                                             
CONECT   26   29   31   42   67                                             
CONECT   27   23   32   35                                                  
CONECT   28   23   36   38                                                  
CONECT   29   26   34   43                                                  
CONECT   30   24   38   53   68                                             
CONECT   31    2    3   17   26                                             
CONECT   32   27                                                            
CONECT   33   14   21                                                       
CONECT   34   13   29                                                       
CONECT   35   18   27                                                       
CONECT   36   18   28                                                       
CONECT   37   19   23                                                       
CONECT   38   19   28   30                                                  
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   29                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   16   57                                                       
CONECT   52   17   58                                                       
CONECT   53   20   30                                                       
CONECT   54   25   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   15   22                                                       
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

COMPND    HMDB0304510
HETATM    1  C1  UNL     1      18.083  -1.019   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.870  -1.296  -0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.727  -0.358  -0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.538  -0.665  -1.149  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.420   0.305  -0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.258   0.059  -1.578  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.082  -0.284  -1.128  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.837  -0.452   0.280  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.626  -0.802   0.710  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.336  -0.982   2.119  1.00  0.00           C  
HETATM   11  O1  UNL     1      10.251  -0.815   2.959  1.00  0.00           O  
HETATM   12  S1  UNL     1       7.715  -1.429   2.658  1.00  0.00           S  
HETATM   13  C11 UNL     1       6.541  -1.364   1.287  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.299   0.067   0.878  1.00  0.00           C  
HETATM   15  N1  UNL     1       5.394   0.185  -0.225  1.00  0.00           N  
HETATM   16  C13 UNL     1       4.115   0.174  -0.177  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.462   0.309  -1.417  1.00  0.00           O1-
HETATM   18  C14 UNL     1       3.301   0.033   1.054  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.438   1.262   1.284  1.00  0.00           C  
HETATM   20  N2  UNL     1       1.638   1.175   2.440  1.00  0.00           N  
HETATM   21  C16 UNL     1       0.408   0.987   2.616  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.009   0.967   3.976  1.00  0.00           O1-
HETATM   23  C17 UNL     1      -0.654   0.786   1.627  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.238   0.737   0.311  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.779   1.788   1.802  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.385   1.634   3.158  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.268   3.211   1.626  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.777   1.566   0.688  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.110   1.767  -0.519  1.00  0.00           O  
HETATM   30  P1  UNL     1      -3.245   1.523  -1.777  1.00  0.00           P  
HETATM   31  O6  UNL     1      -3.929   2.832  -2.109  1.00  0.00           O  
HETATM   32  O7  UNL     1      -2.413   0.955  -3.115  1.00  0.00           O  
HETATM   33  O8  UNL     1      -4.360   0.398  -1.232  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.895   0.633  -1.885  1.00  0.00           P  
HETATM   35  O9  UNL     1      -5.755   0.554  -3.398  1.00  0.00           O  
HETATM   36  O10 UNL     1      -6.508   2.164  -1.523  1.00  0.00           O  
HETATM   37  O11 UNL     1      -6.919  -0.547  -1.289  1.00  0.00           O  
HETATM   38  C22 UNL     1      -8.076  -0.691  -2.064  1.00  0.00           C  
HETATM   39  C23 UNL     1      -8.900  -1.769  -1.431  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.264  -1.464  -0.127  1.00  0.00           O  
HETATM   41  C24 UNL     1     -10.320  -2.276   0.215  1.00  0.00           C  
HETATM   42  N3  UNL     1     -11.340  -1.469   0.866  1.00  0.00           N  
HETATM   43  C25 UNL     1     -12.621  -1.826   1.142  1.00  0.00           C  
HETATM   44  N4  UNL     1     -13.271  -0.819   1.751  1.00  0.00           N  
HETATM   45  C26 UNL     1     -12.420   0.204   1.878  1.00  0.00           C  
HETATM   46  C27 UNL     1     -12.592   1.465   2.433  1.00  0.00           C  
HETATM   47  N5  UNL     1     -13.842   1.843   2.988  1.00  0.00           N  
HETATM   48  N6  UNL     1     -11.516   2.278   2.405  1.00  0.00           N  
HETATM   49  C28 UNL     1     -10.331   1.915   1.876  1.00  0.00           C  
HETATM   50  N7  UNL     1     -10.214   0.680   1.350  1.00  0.00           N  
HETATM   51  C29 UNL     1     -11.224  -0.210   1.326  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.941  -2.824  -1.042  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.555  -4.167  -1.147  1.00  0.00           O  
HETATM   54  C31 UNL     1     -10.237  -1.984  -2.112  1.00  0.00           C  
HETATM   55  O14 UNL     1     -10.142  -2.633  -3.316  1.00  0.00           O  
HETATM   56  P3  UNL     1     -10.904  -1.658  -4.497  1.00  0.00           P  
HETATM   57  O15 UNL     1     -12.150  -2.320  -5.030  1.00  0.00           O  
HETATM   58  O16 UNL     1      -9.810  -1.300  -5.735  1.00  0.00           O1-
HETATM   59  O17 UNL     1     -11.381  -0.173  -3.817  1.00  0.00           O1-
HETATM   60  H1  UNL     1      17.806  -0.360   1.105  1.00  0.00           H  
HETATM   61  H2  UNL     1      18.603  -1.927   0.560  1.00  0.00           H  
HETATM   62  H3  UNL     1      18.788  -0.394  -0.379  1.00  0.00           H  
HETATM   63  H4  UNL     1      16.577  -2.348  -0.421  1.00  0.00           H  
HETATM   64  H5  UNL     1      17.138  -1.205  -1.684  1.00  0.00           H  
HETATM   65  H6  UNL     1      15.459  -0.517   0.795  1.00  0.00           H  
HETATM   66  H7  UNL     1      16.050   0.683  -0.448  1.00  0.00           H  
HETATM   67  H8  UNL     1      14.159  -1.690  -0.964  1.00  0.00           H  
HETATM   68  H9  UNL     1      14.778  -0.487  -2.205  1.00  0.00           H  
HETATM   69  H10 UNL     1      13.853   1.320  -1.001  1.00  0.00           H  
HETATM   70  H11 UNL     1      13.306   0.206   0.327  1.00  0.00           H  
HETATM   71  H12 UNL     1      12.354   0.164  -2.660  1.00  0.00           H  
HETATM   72  H13 UNL     1      10.239  -0.455  -1.821  1.00  0.00           H  
HETATM   73  H14 UNL     1      11.583  -0.312   1.037  1.00  0.00           H  
HETATM   74  H15 UNL     1       8.876  -0.958  -0.049  1.00  0.00           H  
HETATM   75  H16 UNL     1       6.958  -1.918   0.421  1.00  0.00           H  
HETATM   76  H17 UNL     1       5.600  -1.862   1.586  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.261   0.546   0.674  1.00  0.00           H  
HETATM   78  H19 UNL     1       5.810   0.562   1.768  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.597  -0.828   0.932  1.00  0.00           H  
HETATM   80  H21 UNL     1       3.921  -0.182   1.933  1.00  0.00           H  
HETATM   81  H22 UNL     1       1.886   1.542   0.382  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.184   2.093   1.452  1.00  0.00           H  
HETATM   83  H24 UNL     1      -1.121  -0.213   1.869  1.00  0.00           H  
HETATM   84  H25 UNL     1      -0.585  -0.054  -0.181  1.00  0.00           H  
HETATM   85  H26 UNL     1      -2.237   0.595   3.501  1.00  0.00           H  
HETATM   86  H27 UNL     1      -3.474   1.890   3.112  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.882   2.311   3.878  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.730   3.574   2.514  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.680   3.277   0.706  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.164   3.854   1.495  1.00  0.00           H  
HETATM   91  H32 UNL     1      -3.188   0.537   0.768  1.00  0.00           H  
HETATM   92  H33 UNL     1      -3.627   2.277   0.802  1.00  0.00           H  
HETATM   93  H34 UNL     1      -2.279   1.640  -3.818  1.00  0.00           H  
HETATM   94  H35 UNL     1      -7.166   2.471  -2.195  1.00  0.00           H  
HETATM   95  H36 UNL     1      -8.650   0.271  -1.940  1.00  0.00           H  
HETATM   96  H37 UNL     1      -7.820  -0.890  -3.104  1.00  0.00           H  
HETATM   97  H38 UNL     1      -8.377  -2.752  -1.435  1.00  0.00           H  
HETATM   98  H39 UNL     1      -9.972  -3.073   0.898  1.00  0.00           H  
HETATM   99  H40 UNL     1     -13.010  -2.800   0.883  1.00  0.00           H  
HETATM  100  H41 UNL     1     -13.839   2.291   3.928  1.00  0.00           H  
HETATM  101  H42 UNL     1     -14.766   1.706   2.529  1.00  0.00           H  
HETATM  102  H43 UNL     1      -9.494   2.614   1.880  1.00  0.00           H  
HETATM  103  H44 UNL     1     -12.028  -2.688  -1.071  1.00  0.00           H  
HETATM  104  H45 UNL     1      -9.970  -4.349  -1.903  1.00  0.00           H  
HETATM  105  H46 UNL     1     -10.768  -1.017  -2.198  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   16
CONECT   16   17   18
CONECT   18   19   79   80
CONECT   19   20   81   82
CONECT   20   21   21
CONECT   21   22   23
CONECT   23   24   25   83
CONECT   24   84
CONECT   25   26   27   28
CONECT   26   85   86   87
CONECT   27   88   89   90
CONECT   28   29   91   92
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   93
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   94
CONECT   37   38
CONECT   38   39   95   96
CONECT   39   40   54   97
CONECT   40   41
CONECT   41   42   52   98
CONECT   42   43   51
CONECT   43   44   44   99
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  100  101
CONECT   48   49   49
CONECT   49   50  102
CONECT   50   51   51
CONECT   52   53   54  103
CONECT   53  104
CONECT   54   55  105
CONECT   55   56
CONECT   56   57   57   58   59
END

HMDB0304510
     RDKit          3D
trans-delta2, cis-delta4-decadienoyl-CoA
105107  0  0  0  0  0  0  0  0999 V2000
   18.0825   -1.0194    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8700   -1.2964   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7268   -0.3581   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5382   -0.6655   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    0.3050   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0593   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0820   -0.2841   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372   -0.4521    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   -0.8024    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   -0.9822    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2511   -0.8154    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -1.4288    2.6584 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.3644    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.0672    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    0.1854   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    0.1738   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.3092   -1.4169 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3013    0.0327    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2619    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1749    2.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.9869    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.9669    3.9760 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6541    0.7864    1.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2379    0.7373    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    1.7878    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    1.6339    3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    3.2113    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    1.5661    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7669   -0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.5229   -1.7771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9288    2.8319   -2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    0.9552   -3.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.3983   -1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    0.6331   -1.8854 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7553    0.5542   -3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    2.1645   -1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194   -0.5468   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -0.6912   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9004   -1.7693   -1.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2640   -1.4641   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -2.2756    0.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3401   -1.4693    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6213   -1.8263    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2708   -0.8188    1.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4197    0.2037    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5923    1.4652    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8424    1.8426    2.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5164    2.2785    2.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3307    1.9147    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2141    0.6802    1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2242   -0.2105    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9413   -2.8242   -1.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5553   -4.1665   -1.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2367   -1.9837   -2.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1419   -2.6332   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9036   -1.6585   -4.4967 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1505   -2.3203   -5.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8098   -1.3003   -5.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.3810   -0.1730   -3.8167 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.8057   -0.3598    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   -1.9266    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7876   -0.3943   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5773   -2.3479   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1382   -1.2053   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594   -0.5168    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0500    0.6826   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588   -1.6896   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7781   -0.4866   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8529    1.3199   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061    0.2056    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540    0.1642   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2389   -0.4552   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833   -0.3115    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759   -0.9577   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576   -1.9176    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.8623    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.5463    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.5616    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.8284    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.1825    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.5416    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    2.0934    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2134    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.0535   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5945    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.8902    3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    2.3108    3.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.5736    2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    3.2768    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635    3.8535    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883    0.5373    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.2768    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    1.6397   -3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.4712   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6502    0.2712   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.8904   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769   -2.7522   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9716   -3.0730    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0102   -2.8005    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8387    2.2909    3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7660    1.7055    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942    2.6140    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0283   -2.6878   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9700   -4.3489   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7683   -1.0168   -2.1983 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  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  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
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 23 83  1  1
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 32 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 41 98  1  1
 43 99  1  0
 47100  1  0
 47101  1  0
 49102  1  0
 52103  1  1
 53104  1  0
 54105  1  6
M  CHG  4  17  -1  22  -1  58  -1  59  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4Z)-Decadienoyl-CoA	ChEBI

Chemical Formula

C₃₁H₄₆N₇O₁₇P₃S

Average Molecular Weight

913.72

Monoisotopic Molecular Weight

913.190569537

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

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)/p-4/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

FASAKYLWSRDQOH-IMVFQKDNSA-J

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
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.02	ALOGPS
logP	-0.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	231.15 m³·mol⁻¹	ChemAxon
Polarizability	83.85 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]+	270.739	32859911
AllCCS	[M+H-H2O]+	271.196	32859911
AllCCS	[M+Na]+	270.123	32859911
AllCCS	[M+NH4]+	270.268	32859911
AllCCS	[M-H]-	279.331	32859911
AllCCS	[M+Na-2H]-	284.132	32859911
AllCCS	[M+HCOO]-	289.429	32859911
DeepCCS	[M-2H]-	278.845	30932474
DeepCCS	[M+Na]+	253.212	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.3487 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2823.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	142.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	571.6 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	567.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	281.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1052.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	641.4 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	1160.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	270.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	92.5 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	10.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

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

FDB031218

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-15654

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

137593

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

Not Available

Showing metabocard for trans-delta2, cis-delta4-decadienoyl-CoA (HMDB0304510)

MOL for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D MOL for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D SDF for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D-SDF for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

PDB for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D PDB for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

SMILES for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

INCHI for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

Structure for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

3D Structure for HMDB0304510 (trans-delta2, cis-delta4-decadienoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices