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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:59:43 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060399

Secondary Accession Numbers

HMDB60399

Metabolite Identification

Common Name

5-Methyl-3-oxo-4-hexenoyl-CoA

Description

5-Methyl-3-oxo-4-hexenoyl-CoA belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. 5-Methyl-3-oxo-4-hexenoyl-CoA is a strong basic compound (based on its pKa). These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond.

Structure

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


  Mrv0541 05161317592D          

 57 59  0  0  0  0            999 V2000
    3.0038   14.4709    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
   -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
   -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
    1.5749   14.4709    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
   -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
    2.2893   14.0584    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
  -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
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  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
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  1  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  4  0  0  0
 30 18  2  0  0  0  0
 31  6  1  4  0  0  0
 31 26  2  0  0  0  0
 32 13  2  0  0  0  0
 32 24  1  0  0  0  0
 33 13  1  0  0  0  0
 33 25  2  0  0  0  0
 34 14  2  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 27 35  1  1  0  0  0
 36 16  2  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  1  0  0  0
 41 26  1  0  0  0  0
 49 11  1  0  0  0  0
 50 12  1  0  0  0  0
 51 17  1  0  0  0  0
 51 27  1  0  0  0  0
 22 52  1  6  0  0  0
 54 42  1  0  0  0  0
 54 43  1  0  0  0  0
 54 44  2  0  0  0  0
 54 52  1  0  0  0  0
 55 45  1  0  0  0  0
 55 46  2  0  0  0  0
 55 49  1  0  0  0  0
 55 53  1  0  0  0  0
 56 47  1  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
 56 53  1  0  0  0  0
 57  8  1  0  0  0  0
 57 19  1  0  0  0  0
M  END

HMDB0060399
     RDKit          3D
5-Methyl-3-oxo-4-hexenoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   14.7017    0.3573    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    0.0664   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844    0.8884   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6601   -0.8884    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -1.3842   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -2.3746    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764   -0.9290   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    0.0585   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.4243   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    0.6216    1.2450 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.6570    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833    0.9443    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    0.4023    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.8464    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -1.6805    1.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.3861   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.8713   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.8143    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.6798    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.5651    2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.4223    1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0661   -0.0971    2.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8494    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.2973   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.0279    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.2672    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1490   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -1.0253   -1.3484 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8309   -2.0826   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.8129   -2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.3596   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    0.8003   -0.6379 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6533    0.8498    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.3249   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.4936    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.1944   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    0.8272    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6056    1.4311   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6481    0.5571    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9009    0.9176   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7342    1.8844   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8228    1.9324   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7246    0.9754   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5365    0.5545   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7730    1.2379   -2.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1222   -0.4505   -3.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9510   -1.0826   -3.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760   -0.6732   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4991    0.3428   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891   -0.7384   -0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7704   -1.8537   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739   -0.6603    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6565   -1.1072    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -2.3172    1.7403 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9456   -2.8347    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.5657    2.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -1.7188    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1102    1.2369   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430   -0.5455   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447    0.5960    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    1.7873   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064    1.3114   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638    0.3477   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491   -1.4027    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496   -0.6061   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -1.8257   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279    2.0551    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    2.5629    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.6018    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.0939    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -1.4401    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.6485   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -2.2554   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.6647    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -2.2825   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -1.4534    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    1.3226    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3554    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    2.2091   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.5491   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    0.5074   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.3010    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.8607    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6329    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -1.2038   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.4852    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.3060   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    3.0424   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    2.2735   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    0.9465   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    1.2147    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    0.5867    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5121    2.5234    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5281    0.8829   -3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9613    2.1401   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6472   -1.9205   -3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9532   -0.6355   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6474   -2.5491   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.1762   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -3.2933    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.7477    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
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 26 27  1  0
 27 28  1  0
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 50 97  1  6
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 52 99  1  6
 56100  1  0
 57101  1  0
M  END


  Mrv0541 05161317592D          

 57 59  0  0  0  0            999 V2000
    3.0038   14.4709    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
   -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
   -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
    1.5749   14.4709    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
   -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
    2.2893   14.0584    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
  -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
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  -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
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  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
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  1  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  4  0  0  0
 30 18  2  0  0  0  0
 31  6  1  4  0  0  0
 31 26  2  0  0  0  0
 32 13  2  0  0  0  0
 32 24  1  0  0  0  0
 33 13  1  0  0  0  0
 33 25  2  0  0  0  0
 34 14  2  0  0  0  0
 34 20  1  0  0  0  0
 35 14  1  0  0  0  0
 35 25  1  0  0  0  0
 27 35  1  1  0  0  0
 36 16  2  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  1  0  0  0
 41 26  1  0  0  0  0
 49 11  1  0  0  0  0
 50 12  1  0  0  0  0
 51 17  1  0  0  0  0
 51 27  1  0  0  0  0
 22 52  1  6  0  0  0
 54 42  1  0  0  0  0
 54 43  1  0  0  0  0
 54 44  2  0  0  0  0
 54 52  1  0  0  0  0
 55 45  1  0  0  0  0
 55 46  2  0  0  0  0
 55 49  1  0  0  0  0
 55 53  1  0  0  0  0
 56 47  1  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
 56 53  1  0  0  0  0
 57  8  1  0  0  0  0
 57 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23+,27-/m1/s1

> <INCHI_KEY>
ZFKZVSUJTDSJEY-SVHODSNWSA-N

> <FORMULA>
C28H44N7O18P3S

> <MOLECULAR_WEIGHT>
891.671

> <EXACT_MASS>
891.167637865

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
81.37005568231473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-2.677417616647689

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033635198634267

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207264903912774

> <JCHEM_PKA_STRONGEST_BASIC>
4.792676537780183

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
197.7498000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060399
     RDKit          3D
5-Methyl-3-oxo-4-hexenoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   14.7017    0.3573    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    0.0664   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844    0.8884   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6601   -0.8884    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -1.3842   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -2.3746    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764   -0.9290   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    0.0585   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.4243   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    0.6216    1.2450 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.6570    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833    0.9443    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    0.4023    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.8464    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -1.6805    1.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.3861   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.8713   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.8143    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.6798    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.5651    2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.4223    1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0661   -0.0971    2.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8494    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.2973   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.0279    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.2672    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1490   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -1.0253   -1.3484 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8309   -2.0826   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.8129   -2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.3596   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    0.8003   -0.6379 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6533    0.8498    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.3249   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.4936    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.1944   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    0.8272    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6056    1.4311   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6481    0.5571    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9009    0.9176   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7342    1.8844   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8228    1.9324   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7246    0.9754   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5365    0.5545   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7730    1.2379   -2.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1222   -0.4505   -3.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9510   -1.0826   -3.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760   -0.6732   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4991    0.3428   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891   -0.7384   -0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7704   -1.8537   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739   -0.6603    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6565   -1.1072    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -2.3172    1.7403 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9456   -2.8347    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.5657    2.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -1.7188    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1102    1.2369   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430   -0.5455   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447    0.5960    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    1.7873   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064    1.3114   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638    0.3477   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491   -1.4027    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496   -0.6061   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -1.8257   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279    2.0551    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    2.5629    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.6018    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.0939    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -1.4401    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.6485   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -2.2554   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.6647    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -2.2825   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -1.4534    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    1.3226    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3554    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    2.2091   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.5491   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    0.5074   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.3010    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.8607    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6329    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -1.2038   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.4852    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.3060   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    3.0424   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    2.2735   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    0.9465   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    1.2147    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    0.5867    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5121    2.5234    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5281    0.8829   -3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9613    2.1401   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6472   -1.9205   -3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9532   -0.6355   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6474   -2.5491   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.1762   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -3.2933    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.7477    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
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  4 64  1  0
  7 65  1  0
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 21 77  1  1
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 26 85  1  0
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 30 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  1
 39 92  1  1
 41 93  1  0
 45 94  1  0
 45 95  1  0
 47 96  1  0
 50 97  1  6
 51 98  1  0
 52 99  1  6
 56100  1  0
 57101  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       5.607  27.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.273  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.729  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       0.272  27.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.273  26.242   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.533  11.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       1.606  24.702   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   55  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   57  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5    6   18                                                       
CONECT    6    5   31                                                       
CONECT    7    8   30                                                       
CONECT    8    7   57                                                       
CONECT    9   15   16                                                       
CONECT   10   16   19                                                       
CONECT   11   17   49                                                       
CONECT   12   28   50                                                       
CONECT   13   32   33                                                       
CONECT   14   34   35                                                       
CONECT   15    1    2    9                                                  
CONECT   16    9   10   36                                                  
CONECT   17   11   22   51                                                  
CONECT   18    5   30   37                                                  
CONECT   19   10   38   57                                                  
CONECT   20   24   25   34                                                  
CONECT   21   22   27   39                                                  
CONECT   22   17   21   52                                                  
CONECT   23   26   28   40                                                  
CONECT   24   20   29   32                                                  
CONECT   25   20   33   35                                                  
CONECT   26   23   31   41                                                  
CONECT   27   21   35   51                                                  
CONECT   28    3    4   12   23                                             
CONECT   29   24                                                            
CONECT   30    7   18                                                       
CONECT   31    6   26                                                       
CONECT   32   13   24                                                       
CONECT   33   13   25                                                       
CONECT   34   14   20                                                       
CONECT   35   14   25   27                                                  
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   26                                                            
CONECT   42   54                                                            
CONECT   43   54                                                            
CONECT   44   54                                                            
CONECT   45   55                                                            
CONECT   46   55                                                            
CONECT   47   56                                                            
CONECT   48   56                                                            
CONECT   49   11   55                                                       
CONECT   50   12   56                                                       
CONECT   51   17   27                                                       
CONECT   52   22   54                                                       
CONECT   53   55   56                                                       
CONECT   54   42   43   44   52                                             
CONECT   55   45   46   49   53                                             
CONECT   56   47   48   50   53                                             
CONECT   57    8   19                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0060399
HETATM    1  C1  UNL     1      14.702   0.357   0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.292   0.066  -0.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.784   0.888  -1.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.660  -0.888   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.348  -1.384  -0.025  1.00  0.00           C  
HETATM    6  O1  UNL     1      10.983  -2.375   0.756  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.376  -0.929  -0.996  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.401   0.058  -0.395  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.477   0.424  -1.072  1.00  0.00           O  
HETATM   10  S1  UNL     1       9.659   0.622   1.245  1.00  0.00           S  
HETATM   11  C8  UNL     1       8.377   1.657   1.914  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.083   0.944   2.175  1.00  0.00           C  
HETATM   13  N1  UNL     1       6.548   0.402   0.971  1.00  0.00           N  
HETATM   14  C10 UNL     1       6.228  -0.846   0.847  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.415  -1.681   1.927  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.676  -1.386  -0.408  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.249  -1.871  -0.212  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.352  -0.814   0.212  1.00  0.00           N  
HETATM   19  C13 UNL     1       2.952  -0.680   1.421  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.373  -1.565   2.391  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.043   0.422   1.784  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.066  -0.097   2.689  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.179   0.849   0.580  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.054   1.297  -0.542  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.313   2.028   1.017  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.233  -0.267   0.209  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.539   0.149  -0.864  1.00  0.00           O  
HETATM   28  P1  UNL     1      -1.643  -1.025  -1.348  1.00  0.00           P  
HETATM   29  O7  UNL     1      -1.831  -2.083  -0.275  1.00  0.00           O  
HETATM   30  O8  UNL     1      -1.076  -1.813  -2.751  1.00  0.00           O  
HETATM   31  O9  UNL     1      -3.148  -0.360  -1.736  1.00  0.00           O  
HETATM   32  P2  UNL     1      -3.660   0.800  -0.638  1.00  0.00           P  
HETATM   33  O10 UNL     1      -2.653   0.850   0.516  1.00  0.00           O  
HETATM   34  O11 UNL     1      -3.587   2.325  -1.368  1.00  0.00           O  
HETATM   35  O12 UNL     1      -5.150   0.494   0.050  1.00  0.00           O  
HETATM   36  C19 UNL     1      -6.206   1.194  -0.565  1.00  0.00           C  
HETATM   37  C20 UNL     1      -7.449   0.827   0.184  1.00  0.00           C  
HETATM   38  O13 UNL     1      -8.606   1.431  -0.290  1.00  0.00           O  
HETATM   39  C21 UNL     1      -9.648   0.557   0.111  1.00  0.00           C  
HETATM   40  N3  UNL     1     -10.901   0.918  -0.445  1.00  0.00           N  
HETATM   41  C22 UNL     1     -11.734   1.884  -0.042  1.00  0.00           C  
HETATM   42  N4  UNL     1     -12.823   1.932  -0.800  1.00  0.00           N  
HETATM   43  C23 UNL     1     -12.725   0.975  -1.740  1.00  0.00           C  
HETATM   44  C24 UNL     1     -13.536   0.554  -2.786  1.00  0.00           C  
HETATM   45  N5  UNL     1     -14.773   1.238  -2.980  1.00  0.00           N  
HETATM   46  N6  UNL     1     -13.122  -0.450  -3.539  1.00  0.00           N  
HETATM   47  C25 UNL     1     -11.951  -1.083  -3.337  1.00  0.00           C  
HETATM   48  N7  UNL     1     -11.176  -0.673  -2.331  1.00  0.00           N  
HETATM   49  C26 UNL     1     -11.499   0.343  -1.498  1.00  0.00           C  
HETATM   50  C27 UNL     1      -9.089  -0.738  -0.431  1.00  0.00           C  
HETATM   51  O14 UNL     1      -9.770  -1.854  -0.037  1.00  0.00           O  
HETATM   52  C28 UNL     1      -7.674  -0.660   0.163  1.00  0.00           C  
HETATM   53  O15 UNL     1      -7.656  -1.107   1.490  1.00  0.00           O  
HETATM   54  P3  UNL     1      -6.526  -2.317   1.740  1.00  0.00           P  
HETATM   55  O16 UNL     1      -5.946  -2.835   0.446  1.00  0.00           O  
HETATM   56  O17 UNL     1      -7.263  -3.566   2.646  1.00  0.00           O  
HETATM   57  O18 UNL     1      -5.250  -1.719   2.673  1.00  0.00           O  
HETATM   58  H1  UNL     1      15.110   1.237  -0.432  1.00  0.00           H  
HETATM   59  H2  UNL     1      15.343  -0.546  -0.023  1.00  0.00           H  
HETATM   60  H3  UNL     1      14.645   0.596   1.160  1.00  0.00           H  
HETATM   61  H4  UNL     1      13.485   1.787  -1.656  1.00  0.00           H  
HETATM   62  H5  UNL     1      11.806   1.311  -1.252  1.00  0.00           H  
HETATM   63  H6  UNL     1      12.764   0.348  -2.488  1.00  0.00           H  
HETATM   64  H7  UNL     1      13.249  -1.403   1.025  1.00  0.00           H  
HETATM   65  H8  UNL     1      10.750  -0.606  -1.970  1.00  0.00           H  
HETATM   66  H9  UNL     1       9.710  -1.826  -1.234  1.00  0.00           H  
HETATM   67  H10 UNL     1       8.728   2.055   2.898  1.00  0.00           H  
HETATM   68  H11 UNL     1       8.218   2.563   1.262  1.00  0.00           H  
HETATM   69  H12 UNL     1       6.367   1.602   2.730  1.00  0.00           H  
HETATM   70  H13 UNL     1       7.316   0.094   2.876  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.040  -1.440   2.818  1.00  0.00           H  
HETATM   72  H15 UNL     1       5.664  -0.649  -1.224  1.00  0.00           H  
HETATM   73  H16 UNL     1       6.294  -2.255  -0.780  1.00  0.00           H  
HETATM   74  H17 UNL     1       4.277  -2.665   0.578  1.00  0.00           H  
HETATM   75  H18 UNL     1       3.883  -2.283  -1.168  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.265  -1.453   3.379  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.525   1.323   2.175  1.00  0.00           H  
HETATM   78  H21 UNL     1       1.549  -0.355   3.535  1.00  0.00           H  
HETATM   79  H22 UNL     1       1.647   2.209  -1.057  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.057   1.549  -0.164  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.155   0.507  -1.339  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.320   2.301   0.162  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.918   2.861   1.432  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.377   1.633   1.818  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.805  -1.204  -0.059  1.00  0.00           H  
HETATM   86  H29 UNL     1      -0.359  -0.485   1.125  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.319  -1.306  -3.132  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.499   3.042  -0.669  1.00  0.00           H  
HETATM   89  H32 UNL     1      -5.967   2.273  -0.511  1.00  0.00           H  
HETATM   90  H33 UNL     1      -6.270   0.947  -1.650  1.00  0.00           H  
HETATM   91  H34 UNL     1      -7.307   1.215   1.229  1.00  0.00           H  
HETATM   92  H35 UNL     1      -9.619   0.587   1.221  1.00  0.00           H  
HETATM   93  H36 UNL     1     -11.512   2.523   0.798  1.00  0.00           H  
HETATM   94  H37 UNL     1     -15.528   0.883  -3.607  1.00  0.00           H  
HETATM   95  H38 UNL     1     -14.961   2.140  -2.490  1.00  0.00           H  
HETATM   96  H39 UNL     1     -11.647  -1.920  -3.994  1.00  0.00           H  
HETATM   97  H40 UNL     1      -8.953  -0.635  -1.526  1.00  0.00           H  
HETATM   98  H41 UNL     1      -9.647  -2.549  -0.754  1.00  0.00           H  
HETATM   99  H42 UNL     1      -6.950  -1.176  -0.485  1.00  0.00           H  
HETATM  100  H43 UNL     1      -7.185  -3.293   3.595  1.00  0.00           H  
HETATM  101  H44 UNL     1      -5.360  -0.748   2.790  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4    4
CONECT    3   61   62   63
CONECT    4    5   64
CONECT    5    6    6    7
CONECT    7    8   65   66
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   76
CONECT   21   22   23   77
CONECT   22   78
CONECT   23   24   25   26
CONECT   24   79   80   81
CONECT   25   82   83   84
CONECT   26   27   85   86
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   87
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   88
CONECT   35   36
CONECT   36   37   89   90
CONECT   37   38   52   91
CONECT   38   39
CONECT   39   40   50   92
CONECT   40   41   49
CONECT   41   42   42   93
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   94   95
CONECT   46   47   47
CONECT   47   48   96
CONECT   48   49   49
CONECT   50   51   52   97
CONECT   51   98
CONECT   52   53   99
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  100
CONECT   57  101
END

HMDB0060399
     RDKit          3D
5-Methyl-3-oxo-4-hexenoyl-CoA
101103  0  0  0  0  0  0  0  0999 V2000
   14.7017    0.3573    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    0.0664   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7844    0.8884   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6601   -0.8884    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -1.3842   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -2.3746    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764   -0.9290   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    0.0585   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.4243   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    0.6216    1.2450 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.6570    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833    0.9443    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    0.4023    0.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.8464    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -1.6805    1.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.3861   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.8713   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.8143    0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518   -0.6798    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.5651    2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.4223    1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0661   -0.0971    2.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8494    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.2973   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.0279    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.2672    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.1490   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -1.0253   -1.3484 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8309   -2.0826   -0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.8129   -2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.3596   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    0.8003   -0.6379 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6533    0.8498    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.3249   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    0.4936    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    1.1944   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    0.8272    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6056    1.4311   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6481    0.5571    0.1112 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9009    0.9176   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7342    1.8844   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8228    1.9324   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7246    0.9754   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5365    0.5545   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7730    1.2379   -2.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1222   -0.4505   -3.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9510   -1.0826   -3.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760   -0.6732   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4991    0.3428   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0891   -0.7384   -0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7704   -1.8537   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6739   -0.6603    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6565   -1.1072    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -2.3172    1.7403 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.9456   -2.8347    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2628   -3.5657    2.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -1.7188    2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1102    1.2369   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430   -0.5455   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447    0.5960    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4849    1.7873   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064    1.3114   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638    0.3477   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491   -1.4027    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7496   -0.6061   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -1.8257   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279    2.0551    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    2.5629    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    1.6018    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    0.0939    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -1.4401    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.6485   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -2.2554   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.6647    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -2.2825   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -1.4534    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    1.3226    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3554    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    2.2091   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.5491   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    0.5074   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.3010    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    2.8607    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6329    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -1.2038   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.4852    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.3060   -3.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    3.0424   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    2.2735   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    0.9465   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066    1.2147    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6195    0.5867    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5121    2.5234    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5281    0.8829   -3.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9613    2.1401   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6472   -1.9205   -3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9532   -0.6355   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6474   -2.5491   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.1762   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1852   -3.2933    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -0.7477    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  7 65  1  0
  7 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 20 76  1  0
 21 77  1  1
 22 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 30 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  1
 39 92  1  1
 41 93  1  0
 45 94  1  0
 45 95  1  0
 47 96  1  0
 50 97  1  6
 51 98  1  0
 52 99  1  6
 56100  1  0
 57101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄N₇O₁₈P₃S

Average Molecular Weight

891.671

Monoisotopic Molecular Weight

891.167637865

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23+,27-/m1/s1

InChI Key

ZFKZVSUJTDSJEY-SVHODSNWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Halopyrimidine
Pyrimidone
Monoalkyl phosphate
Alkyl phosphate
Aryl fluoride
Pyrimidine
Aryl halide
Phosphoric acid ester
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Urea
Secondary alcohol
1,2-diol
Lactam
Azacycle
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:40101 )
pyrimidine ribonucleoside 5'-monophosphate (CHEBI:40101 )

Ontology

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
Water Solubility	5.71 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-2.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	197.75 m³·mol⁻¹	ChemAxon
Polarizability	81.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	248.39	30932474
DeepCCS	[M+Na]+	222.102	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	266.1	32859911
AllCCS	[M+NH4]+	265.1	32859911
AllCCS	[M+Na]+	264.9	32859911
AllCCS	[M-H]-	262.6	32859911
AllCCS	[M+Na-2H]-	267.3	32859911
AllCCS	[M+HCOO]-	272.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.26 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4329 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	920.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	372.6 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	386.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	736.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	301.5 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	660.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	437.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	376.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	390.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-3-oxo-4-hexenoyl-CoA	CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	5853.7	Standard polar	33892256
5-Methyl-3-oxo-4-hexenoyl-CoA	CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4769.9	Standard non polar	33892256
5-Methyl-3-oxo-4-hexenoyl-CoA	CC(C)=CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6569.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Positive-QTOF	splash10-0079-2981000220-d598b89c0cdbd7c89c66	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Positive-QTOF	splash10-000i-1972000000-2cf5d30b326165b6e29c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Positive-QTOF	splash10-000i-2940000000-cb0f58122cb2fbdc3c8e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Negative-QTOF	splash10-00am-4910031350-44f75768bb5d6f6541cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Negative-QTOF	splash10-001i-4900110010-a447720975d0c02d8e15	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Negative-QTOF	splash10-057i-4900000000-752980c7dadc1cfcd1e0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Positive-QTOF	splash10-0006-0000000290-2e877744d8b00a89f5fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Positive-QTOF	splash10-0536-3100001390-41e4f9e82dc1c11c34dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Positive-QTOF	splash10-000i-0029000000-978028a7bcf4a1a1c93b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 10V, Negative-QTOF	splash10-0006-0000000090-0226b04a3dc5bff51fbd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 20V, Negative-QTOF	splash10-00dl-9300104780-1d9bd595d5eba8c2adf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-3-oxo-4-hexenoyl-CoA 40V, Negative-QTOF	splash10-002f-9301310400-2154d60d8217d68d6595	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16471

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9549331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

3-Hydroxy-5-methylhex-4-enoyl-CoA + NAD → 5-Methyl-3-oxo-4-hexenoyl-CoA + NADH + Hydrogen Ion	details

Showing metabocard for 5-Methyl-3-oxo-4-hexenoyl-CoA (HMDB0060399)

MOL for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

3D MOL for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

3D SDF for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

3D-SDF for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

PDB for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

3D PDB for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

SMILES for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

INCHI for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

Structure for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

3D Structure for HMDB0060399 (5-Methyl-3-oxo-4-hexenoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Reactions