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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-16 22:34:53 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0011121

Secondary Accession Numbers

HMDB11121

Metabolite Identification

Common Name

trans-2-Enoyl-OPC6-CoA

Description

trans-2-Enoyl-OPC6-CoA participates in alpha-linolenic acid metabolism. trans-2-Enoyl-OPC6-CoA is converted from OPC6-CoA via acyl-CoA oxidase [EC:1.3.3.6]. α-linolenic acid is a carboxylic acid with an 18-carbon chain and three cis double bonds. The first double bond is located at the third carbon from the n end. Thus, α-linolenic acid is a polyunsaturated n−3 (omega-3) fatty acid. It is an isomer of γ-linolenic acid, a polyunsaturated n−6 (omega-6) fatty acid.

Structure

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


  Mrv0541 02241201192D          

 67 70  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.5421  -10.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5528  -10.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5957  -10.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1702  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -12.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8058  -11.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4833   -9.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0440  -10.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -9.4347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5592   -8.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6070   -9.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1676  -10.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -9.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4521   -9.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1691   -9.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8810   -9.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3099   -9.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0269   -9.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7388   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4558   -9.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1728   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8898   -9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942  -10.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -10.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0298   -8.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -9.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -9.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3164   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   -9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994   -9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994   -8.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -8.2872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9840   -9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -7.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357   -7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4718   -8.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   -8.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9313   -7.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454   -8.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 50 56  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 57  1  0  0  0  0
 53 61  1  1  0  0  0
 59 62  2  0  0  0  0
 60 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

HMDB0011121
     RDKit          3D
trans-2-Enoyl-OPC6-CoA
124127  0  0  0  0  0  0  0  0999 V2000
   15.4134    4.4485    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2440    3.4633    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    3.5838    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    2.5968    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6725    1.2323    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009    0.2191    0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0665   -1.1481    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9871   -1.4001    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3702   -2.0743   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8335   -1.1681   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6761    0.2114   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225    0.3896   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    1.6417    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    1.8317    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    0.7590    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    0.1280    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -0.9291    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -1.4644    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -1.5046   -0.2284 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.6040   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -0.9013   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.7551   -2.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.3954   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.3457   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.5439   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.6818   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -0.5062   -0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -1.6398   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -2.2807    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -2.3250   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5421   -1.6430   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.4042    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -3.1926    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.0124    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -3.1302    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -2.3534    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -3.0376   -0.5124 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5956   -3.7341    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -4.2306   -1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8279   -1.8798   -1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572   -0.3421   -0.5840 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0483    0.7426   -1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015   -0.1264   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244   -0.2852    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9085   -0.8679    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9863   -0.9258    1.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3449    0.3083    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5979    0.6614    1.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7269    2.0244    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8988    3.0258    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3563    4.1676    0.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4914    3.9129    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3549    4.7304   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1477    6.1128   -0.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4227    4.1390   -1.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6534    2.8156   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8028    2.0557   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7186    2.5534    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0104   -0.3117    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6527    0.1255   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1971   -1.5332    0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8113   -2.2391   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3105   -3.8293   -0.3638 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.1564   -4.7726   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9911   -4.2100   -1.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4326   -4.0743    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476    4.2955    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0271    5.5109    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730    4.4087    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631    3.7411    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6243    2.4460    2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9215    4.5572    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209    2.8243   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311    1.0653    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1514    0.9134   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    0.4046    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5936   -2.6617    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527   -2.7834   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383   -1.5516   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772   -1.1568   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278    0.9876   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -0.5216    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    0.4099   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221    1.6975    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2312    2.5038   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    2.1367   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680    2.7675    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.4306    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.5214   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    0.5040   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -0.6682   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.2190   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -1.9631   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4544   -0.3226   -3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.1511   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5288   -3.3333   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.0419   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9775   -2.5260    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.9816    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6793   -1.8956   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2443   -0.2927   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404   -1.5689    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2829    0.4671    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0050    2.9469    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30100  1  6
 31101  1  0
 33102  1  0
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 60121  1  0
 61122  1  1
 65123  1  0
 66124  1  0
M  END


  Mrv0541 02241201192D          

 67 70  0  0  1  0            999 V2000
   32.6663   -8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6663   -9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -8.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5501   -9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -9.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -7.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9926   -8.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6318   -9.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6082   -6.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1774  -11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281  -11.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   29.8838  -12.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5342   -9.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3597   -9.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8058  -11.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9096  -12.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4143  -13.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -9.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4355   -8.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6942  -10.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6870  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7337  -10.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8972   -8.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8759  -10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -9.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5943   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -9.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3164   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -9.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   -9.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824   -9.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994   -9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994   -8.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840   -8.2872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0561   -7.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357   -7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4718   -8.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5454   -8.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
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 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
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 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
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 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 50 56  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 57  1  0  0  0  0
 53 61  1  1  0  0  0
 59 62  2  0  0  0  0
 60 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011121

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C[C@@H]1C(=O)CCC1CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23?,24-,26+,30?,31-,32-,36+/m0/s1

> <INCHI_KEY>
IEENEQSEOWXDQK-CFJMVVCHSA-N

> <FORMULA>
C37H58N7O18P3S

> <MOLECULAR_WEIGHT>
1013.879

> <EXACT_MASS>
1013.277188313

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
97.08450239335508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-2.3281227949663554

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216047

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
237.61810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011121
     RDKit          3D
trans-2-Enoyl-OPC6-CoA
124127  0  0  0  0  0  0  0  0999 V2000
   15.4134    4.4485    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2440    3.4633    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    3.5838    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    2.5968    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6725    1.2323    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009    0.2191    0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0665   -1.1481    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   48  O   UNK     0      35.235 -19.980   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      29.910 -18.407   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      27.243 -18.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.581 -17.629   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.591 -16.089   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.908 -18.358   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.247 -17.596   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.575 -18.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.914 -17.613   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.039 -17.485   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.134 -16.239   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.039 -14.994   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.503 -15.469   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.503 -17.009   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.771 -13.772   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      22.093 -14.342   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.281 -15.090   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.714 -15.090   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.005 -14.345   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.151 -15.102   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   51                                                       
CONECT   50   51   56                                                       
CONECT   51   50   49   52                                                  
CONECT   52   51                                                            
CONECT   53   54   61                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   50                                                       
CONECT   57   58   61                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   57   53                                                  
CONECT   62   59                                                            
CONECT   63   60   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    HMDB0011121
HETATM    1  C1  UNL     1      15.413   4.448   2.438  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.244   3.463   2.516  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.401   3.584   1.319  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.144   2.597   0.464  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.672   1.232   0.601  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.501   0.219   0.725  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.066  -1.148   0.865  1.00  0.00           C  
HETATM    8  O1  UNL     1      13.987  -1.400   1.656  1.00  0.00           O  
HETATM    9  C8  UNL     1      12.370  -2.074  -0.052  1.00  0.00           C  
HETATM   10  C9  UNL     1      11.833  -1.168  -1.096  1.00  0.00           C  
HETATM   11  C10 UNL     1      11.676   0.211  -0.502  1.00  0.00           C  
HETATM   12  C11 UNL     1      10.223   0.390  -0.206  1.00  0.00           C  
HETATM   13  C12 UNL     1       9.884   1.642   0.525  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.421   1.832   0.687  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.661   0.759   1.360  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.695   0.128   0.688  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.823  -0.929   1.107  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.776  -1.464   2.208  1.00  0.00           O  
HETATM   19  S1  UNL     1       4.663  -1.505  -0.228  1.00  0.00           S  
HETATM   20  C17 UNL     1       5.086  -0.604  -1.716  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.393  -0.901  -2.936  1.00  0.00           C  
HETATM   22  N1  UNL     1       2.984  -0.755  -2.983  1.00  0.00           N  
HETATM   23  C19 UNL     1       2.293   0.395  -2.517  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.910   1.346  -1.919  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.870   0.544  -2.709  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.014   0.682  -1.529  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.175  -0.506  -0.792  1.00  0.00           N  
HETATM   28  C22 UNL     1      -0.327  -1.640  -0.089  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.476  -2.281   0.631  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.695  -2.325  -0.144  1.00  0.00           C  
HETATM   31  O5  UNL     1      -2.542  -1.643  -1.030  1.00  0.00           O  
HETATM   32  C24 UNL     1      -2.351  -2.404   1.185  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.597  -3.193   2.199  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.604  -1.012   1.748  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.711  -3.130   0.935  1.00  0.00           C  
HETATM   36  O6  UNL     1      -4.418  -2.353   0.005  1.00  0.00           O  
HETATM   37  P1  UNL     1      -5.847  -3.038  -0.512  1.00  0.00           P  
HETATM   38  O7  UNL     1      -6.596  -3.734   0.584  1.00  0.00           O  
HETATM   39  O8  UNL     1      -5.517  -4.231  -1.722  1.00  0.00           O  
HETATM   40  O9  UNL     1      -6.828  -1.880  -1.243  1.00  0.00           O  
HETATM   41  P2  UNL     1      -6.657  -0.342  -0.584  1.00  0.00           P  
HETATM   42  O10 UNL     1      -7.048   0.743  -1.573  1.00  0.00           O  
HETATM   43  O11 UNL     1      -5.102  -0.126  -0.020  1.00  0.00           O  
HETATM   44  O12 UNL     1      -7.724  -0.285   0.759  1.00  0.00           O  
HETATM   45  C28 UNL     1      -8.909  -0.868   0.309  1.00  0.00           C  
HETATM   46  C29 UNL     1      -9.986  -0.926   1.377  1.00  0.00           C  
HETATM   47  O13 UNL     1     -10.345   0.308   1.824  1.00  0.00           O  
HETATM   48  C30 UNL     1     -11.598   0.661   1.418  1.00  0.00           C  
HETATM   49  N3  UNL     1     -11.727   2.024   1.034  1.00  0.00           N  
HETATM   50  C31 UNL     1     -10.899   3.026   1.344  1.00  0.00           C  
HETATM   51  N4  UNL     1     -11.356   4.168   0.797  1.00  0.00           N  
HETATM   52  C32 UNL     1     -12.491   3.913   0.124  1.00  0.00           C  
HETATM   53  C33 UNL     1     -13.355   4.730  -0.609  1.00  0.00           C  
HETATM   54  N5  UNL     1     -13.148   6.113  -0.789  1.00  0.00           N  
HETATM   55  N6  UNL     1     -14.423   4.139  -1.160  1.00  0.00           N  
HETATM   56  C34 UNL     1     -14.653   2.816  -1.014  1.00  0.00           C  
HETATM   57  N7  UNL     1     -13.803   2.056  -0.302  1.00  0.00           N  
HETATM   58  C35 UNL     1     -12.719   2.553   0.280  1.00  0.00           C  
HETATM   59  C36 UNL     1     -12.010  -0.312   0.341  1.00  0.00           C  
HETATM   60  O14 UNL     1     -11.653   0.126  -0.931  1.00  0.00           O  
HETATM   61  C37 UNL     1     -11.197  -1.533   0.724  1.00  0.00           C  
HETATM   62  O15 UNL     1     -10.811  -2.239  -0.419  1.00  0.00           O  
HETATM   63  P3  UNL     1     -11.311  -3.829  -0.364  1.00  0.00           P  
HETATM   64  O16 UNL     1     -10.156  -4.773  -0.093  1.00  0.00           O  
HETATM   65  O17 UNL     1     -11.991  -4.210  -1.882  1.00  0.00           O  
HETATM   66  O18 UNL     1     -12.433  -4.074   0.883  1.00  0.00           O  
HETATM   67  H1  UNL     1      16.048   4.296   1.556  1.00  0.00           H  
HETATM   68  H2  UNL     1      15.027   5.511   2.357  1.00  0.00           H  
HETATM   69  H3  UNL     1      15.973   4.409   3.391  1.00  0.00           H  
HETATM   70  H4  UNL     1      13.663   3.741   3.418  1.00  0.00           H  
HETATM   71  H5  UNL     1      14.624   2.446   2.719  1.00  0.00           H  
HETATM   72  H6  UNL     1      12.922   4.557   1.074  1.00  0.00           H  
HETATM   73  H7  UNL     1      12.521   2.824  -0.402  1.00  0.00           H  
HETATM   74  H8  UNL     1      14.431   1.065   1.356  1.00  0.00           H  
HETATM   75  H9  UNL     1      14.151   0.913  -0.379  1.00  0.00           H  
HETATM   76  H10 UNL     1      11.950   0.405   1.678  1.00  0.00           H  
HETATM   77  H11 UNL     1      11.594  -2.662   0.476  1.00  0.00           H  
HETATM   78  H12 UNL     1      13.153  -2.783  -0.457  1.00  0.00           H  
HETATM   79  H13 UNL     1      10.838  -1.552  -1.430  1.00  0.00           H  
HETATM   80  H14 UNL     1      12.477  -1.157  -2.001  1.00  0.00           H  
HETATM   81  H15 UNL     1      12.028   0.988  -1.255  1.00  0.00           H  
HETATM   82  H16 UNL     1       9.860  -0.522   0.336  1.00  0.00           H  
HETATM   83  H17 UNL     1       9.638   0.410  -1.183  1.00  0.00           H  
HETATM   84  H18 UNL     1      10.422   1.697   1.476  1.00  0.00           H  
HETATM   85  H19 UNL     1      10.231   2.504  -0.132  1.00  0.00           H  
HETATM   86  H20 UNL     1       7.956   2.137  -0.290  1.00  0.00           H  
HETATM   87  H21 UNL     1       8.268   2.768   1.323  1.00  0.00           H  
HETATM   88  H22 UNL     1       7.813   0.431   2.365  1.00  0.00           H  
HETATM   89  H23 UNL     1       6.587   0.521  -0.341  1.00  0.00           H  
HETATM   90  H24 UNL     1       4.922   0.504  -1.470  1.00  0.00           H  
HETATM   91  H25 UNL     1       6.240  -0.668  -1.875  1.00  0.00           H  
HETATM   92  H26 UNL     1       4.792  -0.219  -3.772  1.00  0.00           H  
HETATM   93  H27 UNL     1       4.677  -1.963  -3.293  1.00  0.00           H  
HETATM   94  H28 UNL     1       2.360  -1.537  -3.389  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.719   1.419  -3.435  1.00  0.00           H  
HETATM   96  H30 UNL     1       0.454  -0.323  -3.318  1.00  0.00           H  
HETATM   97  H31 UNL     1      -1.004   1.151  -1.826  1.00  0.00           H  
HETATM   98  H32 UNL     1       0.418   1.501  -0.864  1.00  0.00           H  
HETATM   99  H33 UNL     1       1.166  -0.510  -0.468  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.529  -3.333  -0.559  1.00  0.00           H  
HETATM  101  H35 UNL     1      -1.997  -1.042  -1.585  1.00  0.00           H  
HETATM  102  H36 UNL     1      -2.373  -3.655   2.881  1.00  0.00           H  
HETATM  103  H37 UNL     1      -0.988  -4.033   1.790  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.977  -2.526   2.860  1.00  0.00           H  
HETATM  105  H39 UNL     1      -3.643  -0.982   2.097  1.00  0.00           H  
HETATM  106  H40 UNL     1      -1.941  -0.766   2.590  1.00  0.00           H  
HETATM  107  H41 UNL     1      -2.490  -0.241   0.948  1.00  0.00           H  
HETATM  108  H42 UNL     1      -4.285  -3.212   1.866  1.00  0.00           H  
HETATM  109  H43 UNL     1      -3.510  -4.129   0.536  1.00  0.00           H  
HETATM  110  H44 UNL     1      -6.369  -4.436  -2.219  1.00  0.00           H  
HETATM  111  H45 UNL     1      -4.552   0.497  -0.559  1.00  0.00           H  
HETATM  112  H46 UNL     1      -8.679  -1.896  -0.091  1.00  0.00           H  
HETATM  113  H47 UNL     1      -9.244  -0.293  -0.571  1.00  0.00           H  
HETATM  114  H48 UNL     1      -9.640  -1.569   2.231  1.00  0.00           H  
HETATM  115  H49 UNL     1     -12.283   0.467   2.300  1.00  0.00           H  
HETATM  116  H50 UNL     1     -10.005   2.947   1.929  1.00  0.00           H  
HETATM  117  H51 UNL     1     -13.858   6.828  -0.522  1.00  0.00           H  
HETATM  118  H52 UNL     1     -12.257   6.442  -1.198  1.00  0.00           H  
HETATM  119  H53 UNL     1     -15.543   2.374  -1.494  1.00  0.00           H  
HETATM  120  H54 UNL     1     -13.084  -0.517   0.326  1.00  0.00           H  
HETATM  121  H55 UNL     1     -11.648  -0.675  -1.538  1.00  0.00           H  
HETATM  122  H56 UNL     1     -11.769  -2.182   1.439  1.00  0.00           H  
HETATM  123  H57 UNL     1     -12.755  -4.833  -1.805  1.00  0.00           H  
HETATM  124  H58 UNL     1     -13.241  -3.550   0.674  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4    4   72
CONECT    4    5   73
CONECT    5    6   74   75
CONECT    6    7   11   76
CONECT    7    8    8    9
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   16   88
CONECT   16   17   89
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94
CONECT   23   24   24   25
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28   99
CONECT   28   29   29   30
CONECT   30   31   32  100
CONECT   31  101
CONECT   32   33   34   35
CONECT   33  102  103  104
CONECT   34  105  106  107
CONECT   35   36  108  109
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39  110
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  111
CONECT   44   45
CONECT   45   46  112  113
CONECT   46   47   61  114
CONECT   47   48
CONECT   48   49   59  115
CONECT   49   50   58
CONECT   50   51   51  116
CONECT   51   52
CONECT   52   53   53   58
CONECT   53   54   55
CONECT   54  117  118
CONECT   55   56   56
CONECT   56   57  119
CONECT   57   58   58
CONECT   59   60   61  120
CONECT   60  121
CONECT   61   62  122
CONECT   62   63
CONECT   63   64   64   65   66
CONECT   65  123
CONECT   66  124
END

HMDB0011121
     RDKit          3D
trans-2-Enoyl-OPC6-CoA
124127  0  0  0  0  0  0  0  0999 V2000
   15.4134    4.4485    2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2440    3.4633    2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4012    3.5838    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    2.5968    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6725    1.2323    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009    0.2191    0.7251 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0665   -1.1481    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9871   -1.4001    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3702   -2.0743   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8335   -1.1681   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6761    0.2114   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225    0.3896   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    1.6417    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    1.8317    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    0.7590    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953    0.1280    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -0.9291    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -1.4644    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -1.5046   -0.2284 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈N₇O₁₈P₃S

Average Molecular Weight

1013.879

Monoisotopic Molecular Weight

1013.277188313

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-6-[(2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C[C@@H]1C(=O)CCC1CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](C(O)[C@H]1OP(=O)(O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23?,24-,26+,30?,31-,32-,36+/m0/s1

InChI Key

IEENEQSEOWXDQK-CFJMVVCHSA-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
Alkyl phosphate
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Cyclic ketone
Carbothioic s-ester
Secondary alcohol
Ketone
Carboxamide group
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
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
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0011121)
Membrane (HMDB: HMDB0011121)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Oxidation (PathBank: SMP0000781)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	1.6	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	237.62 m³·mol⁻¹	ChemAxon
Polarizability	97.08 Å³	ChemAxon
Number of Rings	4	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+H]+	273.404	30932474
DeepCCS	[M-H]-	271.742	30932474
DeepCCS	[M-2H]-	305.774	30932474
DeepCCS	[M+Na]+	279.561	30932474
AllCCS	[M+H]+	285.3	32859911
AllCCS	[M+H-H2O]+	285.9	32859911
AllCCS	[M+NH4]+	284.7	32859911
AllCCS	[M+Na]+	284.5	32859911
AllCCS	[M-H]-	283.4	32859911
AllCCS	[M+Na-2H]-	289.1	32859911
AllCCS	[M+HCOO]-	295.4	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 10V, Positive-QTOF	splash10-000i-2902010102-99a9ea11dd0f76ed6022	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 20V, Positive-QTOF	splash10-000i-1913030000-e8cb6b81456b78471856	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 40V, Positive-QTOF	splash10-000i-1900010000-ea3d20fca6774e590abb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 10V, Negative-QTOF	splash10-01sj-9872342602-4515ca4baac13f025047	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 20V, Negative-QTOF	splash10-001i-4931200000-45952d1583d6359d38fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 40V, Negative-QTOF	splash10-057i-5900000000-9dbd855ddc073e4e762b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 10V, Positive-QTOF	splash10-03di-5000000019-310fff571f1872454281	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 20V, Positive-QTOF	splash10-000i-1200000009-fe279b2bb61924bcb8dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 40V, Positive-QTOF	splash10-0a4i-0001190000-c62da81065d82a5bcb4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 10V, Negative-QTOF	splash10-03di-9000000000-4a97c96d28d674356bc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 20V, Negative-QTOF	splash10-03di-8010201109-1d6caf01c388f21cfdb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-2-Enoyl-OPC6-CoA 40V, Negative-QTOF	splash10-0573-9505801505-e5c4eefe4b088b371c8e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027903

KNApSAcK ID

Not Available

Chemspider ID

59683986

KEGG Compound ID

C16332

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480663

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

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. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Reactions

OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADH	details

Enzyme Details

2. Peroxisomal acyl-coenzyme A oxidase 3

General function:: Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:: Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:: ACOX3
Uniprot ID:: O15254
Molecular weight:: 69574.075

Reactions

OPC6-CoA + FAD → trans-2-Enoyl-OPC6-CoA + FADH	details

Showing metabocard for trans-2-Enoyl-OPC6-CoA (HMDB0011121)

MOL for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

3D MOL for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

3D SDF for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

3D-SDF for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

PDB for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

3D PDB for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

SMILES for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

INCHI for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

Structure for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

3D Structure for HMDB0011121 (trans-2-Enoyl-OPC6-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions