MiMeDB: Showing metabocard for (2E)-Decenoyl-CoA (MMDBc0029748)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:59 UTC

Update Date

2022-08-31 17:16:37 UTC

MiMeDB ID

MMDBc0029748

Metabolite Identification

Common Name

(2E)-Decenoyl-CoA

Description

(2E)-Decenoyl-CoAis a beta-oxidation intermediate derivative of palmitoyl-CoA and the substrate of the enzyme long chain-fatty acyl-CoA Ligase. This enzyme catalyzes the esterification, concomitant with transport, of exogenous long-chain fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids. This compound is also a substrate for 3-ketoacyl-CoA thiolase. This enzyme catalyzes the final step of fatty acid oxidation in which acetyl-CoA is released and the CoA ester of a fatty acid two carbons shorter is formed.

Structure

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


  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
   25.5243   -9.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9960  -10.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3053  -10.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378   -9.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2553  -11.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5797   -9.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7539   -8.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -8.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3622  -10.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -12.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -13.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -12.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -13.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -14.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5919  -10.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4346   -9.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -10.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4617  -10.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7318  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9454  -11.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706  -13.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -13.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4174   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -13.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705  -10.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6643   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0805  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8387   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0132   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7884   -8.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2098   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1201   -9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6815   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9628   -8.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3670   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6312   -8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1029   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6987   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8560   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9456   -9.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2774   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  1 59  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 59  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0003948
     RDKit          3D
(2E)-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   11.7395   -2.4939    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937   -1.7435    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -0.3576    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880   -0.2912    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2053   -1.0006   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2769   -0.4134   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461    1.0136   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0416    1.4220   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1084    0.7069   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.3285   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    2.5975   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    0.3725   -4.3901 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -1.3266   -3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -1.5675   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -1.2489   -2.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.0099   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0861   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    0.0789   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.5159   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.6320   -1.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.2430   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7816    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    1.3426   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.0607    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.3824   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.0387   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.5832   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.5415   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.2804   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.0128   -0.0931 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6143   -0.6323   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    1.7092   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.4705    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.7425    1.8127 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7690   -2.3719    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -2.9319    2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -1.2963    2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559   -0.0179    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    0.2479    3.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0778    1.4849    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377    1.3887    2.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7311    1.5034    1.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9733    2.0897    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5714    2.0031   -0.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7513    1.3443   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    0.9826   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6565    1.2978   -3.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8069    0.3224   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8976    0.0195    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9067    0.3870    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8215    1.0469    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7989    0.0680    3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6099    0.1630    4.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187   -0.7702    2.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4674   -1.9323    3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -3.2118    2.3179 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3812   -4.2205    2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244   -2.6536    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9296   -4.0008    2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2490   -3.2720    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351   -3.0535    3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819   -1.8022    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7187   -1.6305    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -2.3137    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.1307    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202    0.2229    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -0.8557    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    0.7361    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -1.0680   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545   -2.0437    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   -1.0567   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -0.5369   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    1.6170   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    1.3138   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644    2.5143   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.3436   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -1.9760   -4.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -1.7129   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -1.0443   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011   -2.6866   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -2.0725   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.5406   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.3194   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    2.1141   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    1.9422   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    2.0178   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.3677   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.7208    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.0824    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3781   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7319   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.1609   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.6670   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    0.0414   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.3536    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.6157   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    2.1092   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.6239    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905    0.1228    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.6821    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    0.1381    4.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    2.2498    3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0254    2.5575    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6680   -3.3485    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54109  1  6
 58110  1  0
 59111  1  0
M  END


  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
   25.5243   -9.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1705  -10.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6643   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0805  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8387   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5415   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7884   -8.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2098   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1201   -9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3670   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6987   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8560   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2774   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
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  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
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 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
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 32 22  1  1  0  0  0
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 26 38  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
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 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
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 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029748

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/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/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-VHTAIFHGSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.07527211141952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.9315375449663548

> <ALOGPS_LOGS>
-2.53

> <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>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.13520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003948
     RDKit          3D
(2E)-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   11.7395   -2.4939    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937   -1.7435    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -0.3576    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880   -0.2912    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2053   -1.0006   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2769   -0.4134   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461    1.0136   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0416    1.4220   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1084    0.7069   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.3285   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    2.5975   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    0.3725   -4.3901 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -1.3266   -3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -1.5675   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -1.2489   -2.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.0099   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0861   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    0.0789   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.5159   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.6320   -1.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.2430   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7816    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    1.3426   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.0607    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.3824   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.0387   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.5832   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.5415   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.2804   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.0128   -0.0931 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6143   -0.6323   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    1.7092   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.4705    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.7425    1.8127 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7690   -2.3719    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -2.9319    2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -1.2963    2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559   -0.0179    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    0.2479    3.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0778    1.4849    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377    1.3887    2.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7311    1.5034    1.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9733    2.0897    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5714    2.0031   -0.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7513    1.3443   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    0.9826   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6565    1.2978   -3.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8069    0.3224   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8976    0.0195    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9067    0.3870    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8215    1.0469    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7989    0.0680    3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6099    0.1630    4.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187   -0.7702    2.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4674   -1.9323    3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -3.2118    2.3179 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3812   -4.2205    2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244   -2.6536    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9296   -4.0008    2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2490   -3.2720    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351   -3.0535    3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7187   -1.6305    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -2.3137    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.1307    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202    0.2229    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -0.8557    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    0.7361    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -1.0680   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545   -2.0437    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   -1.0567   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -0.5369   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    1.6170   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    1.3138   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644    2.5143   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.3436   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -1.9760   -4.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -1.7129   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -1.0443   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011   -2.6866   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -2.0725   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.5406   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.3194   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    2.1141   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    1.9422   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    2.0178   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.3677   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5872   -1.3781   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7319   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7471    1.6670   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    0.0414   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.3536    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.6157   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    2.1092   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.6239    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3057    0.1381    4.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7307    1.4433   -3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5093    1.3831   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7827   -0.5142    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7614   -0.3373    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1094    0.9228    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746   -0.9028    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519   -2.5789    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6680   -3.3485    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      47.645 -17.210   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      22.861 -16.591   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.667 -18.500   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      30.320 -18.226   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      23.763 -21.218   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.829 -17.734   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.855 -20.441   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.419 -19.403   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.894 -15.449   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.719 -15.559   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.914 -17.597   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.004 -17.624   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      31.726 -18.855   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.570 -19.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.764 -17.253   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.943 -20.741   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.949 -16.820   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.691 -19.632   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.874 -16.775   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.181 -16.226   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      49.209 -19.370   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      21.820 -23.155   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      21.820 -25.633   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.029 -22.854   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.695 -25.164   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.029 -27.474   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      38.438 -18.935   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      43.745 -18.387   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.302 -19.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.395 -20.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.766 -19.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.298 -21.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.014 -18.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.363 -23.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.718 -24.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.363 -25.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.379 -18.581   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.029 -25.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.785 -19.209   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.973 -17.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.008 -17.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.750 -19.987   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.695 -23.624   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.032 -18.307   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.686 -18.032   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.091 -18.661   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      57.011 -17.016   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.605 -16.387   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.258 -16.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.358 -17.290   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.339 -17.758   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.664 -16.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.952 -16.661   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.912 -15.838   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.992 -17.484   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      51.704 -17.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.398 -18.113   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.298 -16.936   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.051 -17.838   0.000  0.00  0.00           C+0
CONECT    1   57   59                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   51                                                            
CONECT   21   59                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   51   55                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   51                                                       
CONECT   47   48   49                                                       
CONECT   48   47   50                                                       
CONECT   49   47   52                                                       
CONECT   50   48   53                                                       
CONECT   51   20   28   46                                                  
CONECT   52   49   54                                                       
CONECT   53   50   56                                                       
CONECT   54   52                                                            
CONECT   55   28   57                                                       
CONECT   56   53   58                                                       
CONECT   57    1   55                                                       
CONECT   58   56   59                                                       
CONECT   59    1   21   58                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0003948
HETATM    1  C1  UNL     1      11.740  -2.494   3.122  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.794  -1.744   2.312  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.354  -0.358   1.978  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.088  -0.291   1.170  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.205  -1.001  -0.173  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.277  -0.413  -1.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.146   1.014  -1.385  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.042   1.422  -2.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.108   0.707  -2.797  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.071   1.329  -3.611  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.079   2.597  -3.769  1.00  0.00           O  
HETATM   12  S1  UNL     1       7.794   0.373  -4.390  1.00  0.00           S  
HETATM   13  C11 UNL     1       7.864  -1.327  -3.861  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.441  -1.567  -2.460  1.00  0.00           C  
HETATM   15  N1  UNL     1       6.086  -1.249  -2.202  1.00  0.00           N  
HETATM   16  C13 UNL     1       5.499   0.010  -2.266  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.034   1.086  -2.544  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.014   0.079  -1.957  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.590   1.516  -2.054  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.188   1.632  -1.774  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.665   1.243  -0.529  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.425   0.782   0.389  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.233   1.343  -0.206  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.028   1.061   1.177  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.657   0.382  -0.946  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.195  -1.039  -0.611  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.704   0.583  -2.418  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.049   0.541  -0.318  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.989  -0.280  -0.892  1.00  0.00           O  
HETATM   30  P1  UNL     1      -4.458   0.013  -0.093  1.00  0.00           P  
HETATM   31  O6  UNL     1      -5.614  -0.632  -0.802  1.00  0.00           O  
HETATM   32  O7  UNL     1      -4.674   1.709  -0.124  1.00  0.00           O  
HETATM   33  O8  UNL     1      -4.364  -0.471   1.523  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.407  -1.743   1.813  1.00  0.00           P  
HETATM   35  O9  UNL     1      -5.769  -2.372   0.477  1.00  0.00           O  
HETATM   36  O10 UNL     1      -4.575  -2.932   2.686  1.00  0.00           O  
HETATM   37  O11 UNL     1      -6.835  -1.296   2.563  1.00  0.00           O  
HETATM   38  C22 UNL     1      -7.256  -0.018   2.276  1.00  0.00           C  
HETATM   39  C23 UNL     1      -8.524   0.248   3.003  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.078   1.485   2.824  1.00  0.00           O  
HETATM   41  C24 UNL     1     -10.438   1.389   2.649  1.00  0.00           C  
HETATM   42  N3  UNL     1     -10.731   1.503   1.237  1.00  0.00           N  
HETATM   43  C25 UNL     1      -9.973   2.090   0.294  1.00  0.00           C  
HETATM   44  N4  UNL     1     -10.571   2.003  -0.907  1.00  0.00           N  
HETATM   45  C26 UNL     1     -11.751   1.344  -0.754  1.00  0.00           C  
HETATM   46  C27 UNL     1     -12.751   0.983  -1.640  1.00  0.00           C  
HETATM   47  N5  UNL     1     -12.657   1.298  -3.010  1.00  0.00           N  
HETATM   48  N6  UNL     1     -13.807   0.322  -1.136  1.00  0.00           N  
HETATM   49  C28 UNL     1     -13.898   0.019   0.181  1.00  0.00           C  
HETATM   50  N7  UNL     1     -12.907   0.387   1.012  1.00  0.00           N  
HETATM   51  C29 UNL     1     -11.822   1.047   0.592  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.799   0.068   3.241  1.00  0.00           C  
HETATM   53  O13 UNL     1     -10.610   0.163   4.624  1.00  0.00           O  
HETATM   54  C31 UNL     1      -9.619  -0.770   2.724  1.00  0.00           C  
HETATM   55  O14 UNL     1      -9.467  -1.932   3.434  1.00  0.00           O  
HETATM   56  P3  UNL     1      -9.416  -3.212   2.318  1.00  0.00           P  
HETATM   57  O15 UNL     1      -8.381  -4.220   2.693  1.00  0.00           O  
HETATM   58  O16 UNL     1      -9.124  -2.654   0.747  1.00  0.00           O  
HETATM   59  O17 UNL     1     -10.930  -4.001   2.278  1.00  0.00           O  
HETATM   60  H1  UNL     1      11.249  -3.272   2.475  1.00  0.00           H  
HETATM   61  H2  UNL     1      12.235  -3.053   3.946  1.00  0.00           H  
HETATM   62  H3  UNL     1      10.982  -1.802   3.517  1.00  0.00           H  
HETATM   63  H4  UNL     1      13.719  -1.631   2.952  1.00  0.00           H  
HETATM   64  H5  UNL     1      13.059  -2.314   1.420  1.00  0.00           H  
HETATM   65  H6  UNL     1      13.186   0.131   1.424  1.00  0.00           H  
HETATM   66  H7  UNL     1      12.220   0.223   2.902  1.00  0.00           H  
HETATM   67  H8  UNL     1      10.304  -0.856   1.744  1.00  0.00           H  
HETATM   68  H9  UNL     1      10.713   0.736   1.064  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.205  -1.068  -0.573  1.00  0.00           H  
HETATM   70  H11 UNL     1      11.554  -2.044   0.098  1.00  0.00           H  
HETATM   71  H12 UNL     1      12.397  -1.057  -1.940  1.00  0.00           H  
HETATM   72  H13 UNL     1      13.265  -0.537  -0.498  1.00  0.00           H  
HETATM   73  H14 UNL     1      12.142   1.617  -0.436  1.00  0.00           H  
HETATM   74  H15 UNL     1      13.102   1.314  -1.895  1.00  0.00           H  
HETATM   75  H16 UNL     1      10.964   2.514  -2.417  1.00  0.00           H  
HETATM   76  H17 UNL     1      10.128  -0.344  -2.692  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.285  -1.976  -4.580  1.00  0.00           H  
HETATM   78  H19 UNL     1       8.938  -1.713  -3.926  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.123  -1.044  -1.722  1.00  0.00           H  
HETATM   80  H21 UNL     1       7.601  -2.687  -2.283  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.453  -2.072  -1.930  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.483  -0.541  -2.720  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.921  -0.319  -0.949  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.116   2.114  -1.263  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.842   1.942  -3.064  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.571   2.018  -2.503  1.00  0.00           H  
HETATM   87  H28 UNL     1      -0.165   2.368  -0.364  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.874   0.721   1.575  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.208  -1.082   0.419  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.587  -1.378  -1.341  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.079  -1.732  -0.643  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.185   0.161  -2.910  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.747   1.667  -2.672  1.00  0.00           H  
HETATM   94  H35 UNL     1      -1.578   0.041  -2.867  1.00  0.00           H  
HETATM   95  H36 UNL     1      -1.898   0.354   0.768  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.291   1.616  -0.425  1.00  0.00           H  
HETATM   97  H38 UNL     1      -4.210   2.109  -0.910  1.00  0.00           H  
HETATM   98  H39 UNL     1      -4.314  -2.624   3.569  1.00  0.00           H  
HETATM   99  H40 UNL     1      -7.391   0.123   1.181  1.00  0.00           H  
HETATM  100  H41 UNL     1      -6.495   0.682   2.640  1.00  0.00           H  
HETATM  101  H42 UNL     1      -8.306   0.138   4.106  1.00  0.00           H  
HETATM  102  H43 UNL     1     -10.891   2.250   3.224  1.00  0.00           H  
HETATM  103  H44 UNL     1      -9.025   2.557   0.490  1.00  0.00           H  
HETATM  104  H45 UNL     1     -11.731   1.443  -3.441  1.00  0.00           H  
HETATM  105  H46 UNL     1     -13.509   1.383  -3.582  1.00  0.00           H  
HETATM  106  H47 UNL     1     -14.783  -0.514   0.502  1.00  0.00           H  
HETATM  107  H48 UNL     1     -11.761  -0.337   2.964  1.00  0.00           H  
HETATM  108  H49 UNL     1     -11.109   0.923   5.003  1.00  0.00           H  
HETATM  109  H50 UNL     1      -9.675  -0.903   1.625  1.00  0.00           H  
HETATM  110  H51 UNL     1      -9.952  -2.579   0.207  1.00  0.00           H  
HETATM  111  H52 UNL     1     -11.668  -3.348   2.272  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   71   72
CONECT    7    8   73   74
CONECT    8    9    9   75
CONECT    9   10   76
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81
CONECT   16   17   17   18
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86
CONECT   21   22   22   23
CONECT   23   24   25   87
CONECT   24   88
CONECT   25   26   27   28
CONECT   26   89   90   91
CONECT   27   92   93   94
CONECT   28   29   95   96
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   97
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   98
CONECT   37   38
CONECT   38   39   99  100
CONECT   39   40   54  101
CONECT   40   41
CONECT   41   42   52  102
CONECT   42   43   51
CONECT   43   44   44  103
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  104  105
CONECT   48   49   49
CONECT   49   50  106
CONECT   50   51   51
CONECT   52   53   54  107
CONECT   53  108
CONECT   54   55  109
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  110
CONECT   59  111
END

HMDB0003948
     RDKit          3D
(2E)-Decenoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   11.7395   -2.4939    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937   -1.7435    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -0.3576    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880   -0.2912    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2053   -1.0006   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2769   -0.4134   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461    1.0136   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0416    1.4220   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1084    0.7069   -2.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.3285   -3.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0794    2.5975   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    0.3725   -4.3901 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -1.3266   -3.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -1.5675   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -1.2489   -2.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.0099   -2.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0861   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    0.0789   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.5159   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.6320   -1.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.2430   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7816    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    1.3426   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.0607    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.3824   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.0387   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.5832   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.5415   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.2804   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.0128   -0.0931 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6143   -0.6323   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744    1.7092   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.4705    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.7425    1.8127 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7690   -2.3719    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -2.9319    2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -1.2963    2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559   -0.0179    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    0.2479    3.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0778    1.4849    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377    1.3887    2.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7311    1.5034    1.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9733    2.0897    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5714    2.0031   -0.9073 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7513    1.3443   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7511    0.9826   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6565    1.2978   -3.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8069    0.3224   -1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8976    0.0195    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9067    0.3870    1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8215    1.0469    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7989    0.0680    3.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6099    0.1630    4.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6187   -0.7702    2.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4674   -1.9323    3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -3.2118    2.3179 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3812   -4.2205    2.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1244   -2.6536    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9296   -4.0008    2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2490   -3.2720    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351   -3.0535    3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819   -1.8022    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7187   -1.6305    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -2.3137    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1859    0.1307    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202    0.2229    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -0.8557    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    0.7361    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -1.0680   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545   -2.0437    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   -1.0567   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -0.5369   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1425    1.6170   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    1.3138   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644    2.5143   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.3436   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -1.9760   -4.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -1.7129   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -1.0443   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011   -2.6866   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -2.0725   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.5406   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.3194   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    2.1141   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    1.9422   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    2.0178   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.3677   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.7208    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -1.0824    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3781   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7319   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.1609   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.6670   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    0.0414   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.3536    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.6157   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    2.1092   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.6239    3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3905    0.1228    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    0.6821    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    0.1381    4.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    2.2498    3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0254    2.5575    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7307    1.4433   -3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5093    1.3831   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7827   -0.5142    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7614   -0.3373    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1094    0.9228    5.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746   -0.9028    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519   -2.5789    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6680   -3.3485    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  6 72  1  0
  7 73  1  0
  7 74  1  0
  8 75  1  0
  9 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 23 87  1  0
 24 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 32 97  1  0
 36 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  1
 41102  1  1
 43103  1  0
 47104  1  0
 47105  1  0
 49106  1  0
 52107  1  1
 53108  1  0
 54109  1  6
 58110  1  0
 59111  1  0
M  END

Synonyms

Value	Source
(e)-S-2-Decenoate	HMDB
(e)-S-2-Decenoate CoA	HMDB
(e)-S-2-Decenoate coenzyme A	HMDB
(e)-S-2-Decenoic acid	HMDB
2-trans-Decenoyl-CoA	HMDB
2-trans-Decenoyl-coenzyme A	HMDB
S-(2E)-2-Decenoate	HMDB
S-(2E)-2-Decenoate CoA	HMDB
S-(2E)-2-Decenoate coenzyme A	HMDB
S-(2E)-2-Decenoic acid	HMDB
trans-2-Decenoylcoenzyme A	HMDB
trans-D2,3-Decenoyl-CoA	HMDB
trans-D2,3-Decenoyl-coenzyme A	HMDB
trans-Dec-2-enoyl-CoA	HMDB
trans-Dec-2-enoyl-coenzyme A	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₇P₃S

Average Molecular Weight

919.768

Monoisotopic Molecular Weight

919.235323499

IUPAC Name

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

Traditional Name

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

CAS Registry Number

10018-95-8

SMILES

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

InChI Identifier

InChI=1S/C31H52N7O17P3S/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/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

InChI Key

MGNBGCRQQFMNBM-VHTAIFHGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05275 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-2.9	ChemAxon
logS	-2.5	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	27	ChemAxon
Refractivity	210.14 m³·mol⁻¹	ChemAxon
Polarizability	87.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-d7c5b2f21ab6de6c61a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0940200000-818ed4496f38cd7d6a74	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910001000-c714a78ef8b78dd3a10a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0lgi-2911030303-9132d7ddb990defb4306	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-2910010000-1700c7e9cc7f78c834b5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-20950b9a12bc4a9a836c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-b6f94a6b402a196479f8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-1102201595-d8ca10b16932308a0915	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0102900000-d2d1cb4b3bdc6e0a4d6a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000009-56cca6688c9090e29005	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4300302519-211fcbdbb4f59509f71d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-3104501935-4b4766c6fe1dcd4c0218	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x00007f45981fc158>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	140	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction
	Firmicutes	106	Pig ; Human Feces; Human	Metabolic reconstruction
	Actinobacteria	57	Human Feces; Human	Metabolic reconstruction;
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Bacteroidetes	11	Human Feces; Human	Metabolic reconstruction
	Synergistetes	1	Human Feces	Metabolic reconstruction
	Fusobacteria	2	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	1	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0003948

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023267

KNApSAcK ID

Not Available

Chemspider ID

4444334

KEGG Compound ID

C05275

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280768

PDB ID

Not Available

ChEBI ID

10723

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hunt MC, Solaas K, Kase BF, Alexson SE: Characterization of an acyl-coA thioesterase that functions as a major regulator of peroxisomal lipid metabolism. J Biol Chem. 2002 Jan 11;277(2):1128-38. doi: 10.1074/jbc.M106458200. Epub 2001 Oct 22. [PubMed:11673457 ]

Showing metabocard for (2E)-Decenoyl-CoA (MMDBc0029748)

MOL for #<Metabolite:0x0000564abac797b8>

3D MOL for #<Metabolite:0x0000564abac797b8>

3D SDF for #<Metabolite:0x0000564abac797b8>

3D-SDF for #<Metabolite:0x0000564abac797b8>

PDB for #<Metabolite:0x0000564abac797b8>

3D PDB for #<Metabolite:0x0000564abac797b8>

SMILES for #<Metabolite:0x0000564abac797b8>

INCHI for #<Metabolite:0x0000564abac797b8>

Structure for #<Metabolite:0x0000564abac797b8>

3D Structure for #<Metabolite:0x0000564abac797b8>