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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-22 20:02:06 UTC

Update Date

2022-03-07 02:49:30 UTC

HMDB ID

HMDB0006258

Secondary Accession Numbers

HMDB06258

Metabolite Identification

Common Name

2,6-Dimethylheptanoyl-CoA

Description

2,6-Dimethylheptanoyl-CoA, also known as 2,6-dmeh-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Based on a literature review a small amount of articles have been published on 2,6-Dimethylheptanoyl-CoA.

Structure

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


  Mrv1652305171808332D          

 58 60  0  0  0  0            999 V2000
  -19.7611    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6177    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7598    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3308    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6164    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    4.2676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 41 36  1  0  0  0  0
 49 45  1  0  0  0  0
 53 48  1  0  0  0  0
 55 29  1  0  0  0  0
 56 32  1  0  0  0  0
 57 43  1  0  0  0  0
 58 43  1  0  0  0  0
M  END

HMDB0006258
     RDKit          3D
2,6-Dimethylheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   15.1927    1.6322    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0584    0.9778   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916    0.3866    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740   -0.1233   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -0.9538   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081   -0.4001   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    0.6589   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029    0.9405   -4.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9839    0.3000   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -0.7531   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    1.5023   -1.9954 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.8501   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -0.3838   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -0.9112   -0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.1814   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.9727   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.7662    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.1869    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.3714    1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.2774    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3777    0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.3449    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.5038    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.8036    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.4113    2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.8862    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.3196    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2338    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.8679   -0.3898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4248    1.9108   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    0.1031   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    1.6756    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    0.7573    2.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3680   -0.7081    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    1.4078    3.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.8780    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713   -0.1053    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -0.1750    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1130    1.0073    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4360    0.6010    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3364    1.5846    0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0728    2.4654    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8061    3.2395    0.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.8552   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0179    3.3116   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9616    4.3703   -1.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5537    2.7100   -2.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6574    1.7023   -2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1920    1.2567   -1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6171    1.8158   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5015   -0.7390    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3939   -1.5366    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0860   -1.2559    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4709   -1.4395   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -3.0019   -0.6236 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4250   -3.1694   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2168   -4.1402   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -3.4020    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9342    2.0126    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5897    0.7946    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    2.4385    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619    1.7743   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    1.0979    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289    0.1844    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6457   -0.5556    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534   -0.8136   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5508    0.2978   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0980   -1.5426   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   -1.8365   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0070    0.0323   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7045   -1.2392   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    1.6370   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6035    0.8803   -4.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9419    0.1835   -4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    1.9611   -4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    0.5903    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    1.6246   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -1.1640   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -0.1521   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -1.8898   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.9996    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.7026   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.3895   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.1369    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.3079    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3453    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -2.2238    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.7904    3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.5890    3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.1981    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.8605   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -2.8628    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.8228    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.9914    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.8365    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -0.8330   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    2.3697    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -1.0607    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6695    0.0886    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -0.3678    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6841    0.4692    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0702    2.5356    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7821    4.2804   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8757    5.2445   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938    1.2281   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8535   -0.7220   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0025   -2.4568    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1040   -2.2155    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0853   -4.8542   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485   -4.3285    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 17  1  0
 17 18  1  0
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 19 20  1  0
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 29 30  2  0
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 46103  1  0
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 51106  1  0
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 53108  1  0
 57109  1  0
 58110  1  0
M  END


  Mrv1652305171808332D          

 58 60  0  0  0  0            999 V2000
  -19.7611    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0466    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3321    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6177    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9032    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1887    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4742    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7598    5.3851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0453    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3308    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6164    4.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9019    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1874    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4729    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0440    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3295    4.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6151    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0276    6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1861    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    5.7976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    5.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    5.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    5.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    4.2676    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    6.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    7.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    6.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    6.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    3.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 41 36  1  0  0  0  0
 49 45  1  0  0  0  0
 53 48  1  0  0  0  0
 55 29  1  0  0  0  0
 56 32  1  0  0  0  0
 57 43  1  0  0  0  0
 58 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006258

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

> <INCHI_KEY>
GPXWBKWDXPBLKS-UHFFFAOYSA-N

> <FORMULA>
C30H52N7O17P3S

> <MOLECULAR_WEIGHT>
907.76

> <EXACT_MASS>
907.23532541

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.94596230351289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-2.5728032314812963

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398175

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.63

> <JCHEM_REFRACTIVITY>
204.36200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006258
     RDKit          3D
2,6-Dimethylheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   15.1927    1.6322    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0584    0.9778   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916    0.3866    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740   -0.1233   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -0.9538   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081   -0.4001   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    0.6589   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029    0.9405   -4.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9839    0.3000   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -0.7531   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    1.5023   -1.9954 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.8501   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -0.3838   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -0.9112   -0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.1814   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.9727   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.7662    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.1869    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.3714    1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.2774    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3777    0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.3449    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.5038    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.8036    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.4113    2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.8862    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.3196    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2338    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.8679   -0.3898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4248    1.9108   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    0.1031   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    1.6756    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    0.7573    2.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3680   -0.7081    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    1.4078    3.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.8780    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713   -0.1053    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -0.1750    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1130    1.0073    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4360    0.6010    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3364    1.5846    0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0728    2.4654    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8061    3.2395    0.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.8552   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0179    3.3116   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9616    4.3703   -1.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5537    2.7100   -2.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6574    1.7023   -2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1920    1.2567   -1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6171    1.8158   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5015   -0.7390    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3939   -1.5366    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0860   -1.2559    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4709   -1.4395   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -3.0019   -0.6236 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4250   -3.1694   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0980   -1.5426   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   -1.8365   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6035    0.8803   -4.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7105   -0.9996    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.7026   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4678    1.1369    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.3079    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3453    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -2.2238    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.7904    3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.5890    3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.1981    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.8605   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -2.8628    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.8228    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.9914    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.8365    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -0.8330   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    2.3697    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -1.0607    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8757    5.2445   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8535   -0.7220   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1040   -2.2155    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0853   -4.8542   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485   -4.3285    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -36.887   9.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.554  10.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -35.554  11.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.220   9.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -32.886  10.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -31.553   9.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -30.219  10.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -30.219  11.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -28.885   9.282   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -28.885   7.742   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0     -27.552  10.052   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0     -26.218   9.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.884  10.052   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -23.551   9.282   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -22.217  10.052   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -22.217  11.592   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -20.883   9.282   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.549  10.052   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -18.216   9.282   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -16.882  10.052   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -16.882  11.592   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -15.548   9.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -15.548   7.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -14.215  10.052   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.445   8.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.985  11.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.881  10.822   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.547  10.052   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0     -10.214  10.822   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      -9.444   9.489   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.880  11.592   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      -7.546  10.822   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      -8.316   9.489   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.213  10.052   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.879  10.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.545  10.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.138  10.679   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.108   9.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.878   8.201   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.252   6.794   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.384   8.521   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.529   7.490   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      -5.993   7.966   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      -5.518   9.431   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       0.424   9.695   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.454   8.551   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.861   9.177   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.700  10.709   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.194  11.029   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.718  12.493   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.748  13.638   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.254  13.318   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       3.730  11.853   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       5.237  11.533   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0     -10.984  12.156   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.776  12.156   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.469   6.502   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.458   8.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   55                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34   56                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   36                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   57   58                                             
CONECT   44   43                                                            
CONECT   45   38   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   45                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   48                                                  
CONECT   54   53                                                            
CONECT   55   29                                                            
CONECT   56   32                                                            
CONECT   57   43                                                            
CONECT   58   43                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0006258
HETATM    1  C1  UNL     1      15.193   1.632   0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.058   0.978  -0.087  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.092   0.387   0.939  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.674  -0.123  -0.870  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.863  -0.954  -1.761  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.208  -0.400  -2.940  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.186   0.659  -2.816  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.703   0.940  -4.267  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.984   0.300  -2.054  1.00  0.00           C  
HETATM   10  O1  UNL     1      10.886  -0.753  -1.484  1.00  0.00           O  
HETATM   11  S1  UNL     1       9.634   1.502  -1.995  1.00  0.00           S  
HETATM   12  C10 UNL     1       8.284   0.850  -0.955  1.00  0.00           C  
HETATM   13  C11 UNL     1       7.689  -0.384  -1.556  1.00  0.00           C  
HETATM   14  N1  UNL     1       6.611  -0.911  -0.757  1.00  0.00           N  
HETATM   15  C12 UNL     1       5.425  -0.181  -0.484  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.274   0.973  -0.946  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.340  -0.766   0.352  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.149   0.187   0.402  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.097  -0.371   1.242  1.00  0.00           N  
HETATM   20  C15 UNL     1       0.859   0.277   1.453  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.656   1.378   0.885  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.146  -0.345   2.323  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.414  -1.504   2.922  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.389  -0.804   1.640  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.290  -1.411   2.712  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.038  -1.886   0.652  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.164   0.320   0.985  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.295  -0.234   0.387  1.00  0.00           O  
HETATM   29  P1  UNL     1      -4.277   0.868  -0.390  1.00  0.00           P  
HETATM   30  O6  UNL     1      -3.425   1.911  -1.070  1.00  0.00           O  
HETATM   31  O7  UNL     1      -5.195   0.103  -1.619  1.00  0.00           O  
HETATM   32  O8  UNL     1      -5.335   1.676   0.660  1.00  0.00           O  
HETATM   33  P2  UNL     1      -5.693   0.757   2.011  1.00  0.00           P  
HETATM   34  O9  UNL     1      -5.368  -0.708   1.804  1.00  0.00           O  
HETATM   35  O10 UNL     1      -4.881   1.408   3.342  1.00  0.00           O  
HETATM   36  O11 UNL     1      -7.369   0.878   2.343  1.00  0.00           O  
HETATM   37  C21 UNL     1      -7.971  -0.105   1.578  1.00  0.00           C  
HETATM   38  C22 UNL     1      -9.452  -0.175   1.745  1.00  0.00           C  
HETATM   39  O12 UNL     1     -10.113   1.007   1.396  1.00  0.00           O  
HETATM   40  C23 UNL     1     -11.436   0.601   1.438  1.00  0.00           C  
HETATM   41  N3  UNL     1     -12.336   1.585   0.878  1.00  0.00           N  
HETATM   42  C24 UNL     1     -13.073   2.465   1.585  1.00  0.00           C  
HETATM   43  N4  UNL     1     -13.806   3.239   0.768  1.00  0.00           N  
HETATM   44  C25 UNL     1     -13.541   2.855  -0.489  1.00  0.00           C  
HETATM   45  C26 UNL     1     -14.018   3.312  -1.699  1.00  0.00           C  
HETATM   46  N5  UNL     1     -14.962   4.370  -1.804  1.00  0.00           N  
HETATM   47  N6  UNL     1     -13.554   2.710  -2.810  1.00  0.00           N  
HETATM   48  C27 UNL     1     -12.657   1.702  -2.716  1.00  0.00           C  
HETATM   49  N7  UNL     1     -12.192   1.257  -1.537  1.00  0.00           N  
HETATM   50  C28 UNL     1     -12.617   1.816  -0.402  1.00  0.00           C  
HETATM   51  C29 UNL     1     -11.501  -0.739   0.782  1.00  0.00           C  
HETATM   52  O13 UNL     1     -12.394  -1.537   1.510  1.00  0.00           O  
HETATM   53  C30 UNL     1     -10.086  -1.256   0.901  1.00  0.00           C  
HETATM   54  O14 UNL     1      -9.471  -1.440  -0.303  1.00  0.00           O  
HETATM   55  P3  UNL     1      -8.967  -3.002  -0.624  1.00  0.00           P  
HETATM   56  O15 UNL     1      -8.425  -3.169  -2.009  1.00  0.00           O  
HETATM   57  O16 UNL     1     -10.217  -4.140  -0.351  1.00  0.00           O  
HETATM   58  O17 UNL     1      -7.733  -3.402   0.461  1.00  0.00           O  
HETATM   59  H1  UNL     1      15.934   2.013   0.041  1.00  0.00           H  
HETATM   60  H2  UNL     1      15.590   0.795   1.375  1.00  0.00           H  
HETATM   61  H3  UNL     1      14.731   2.439   1.340  1.00  0.00           H  
HETATM   62  H4  UNL     1      13.562   1.774  -0.605  1.00  0.00           H  
HETATM   63  H5  UNL     1      12.256   1.098   1.144  1.00  0.00           H  
HETATM   64  H6  UNL     1      13.629   0.184   1.896  1.00  0.00           H  
HETATM   65  H7  UNL     1      12.646  -0.556   0.598  1.00  0.00           H  
HETATM   66  H8  UNL     1      15.153  -0.814  -0.081  1.00  0.00           H  
HETATM   67  H9  UNL     1      15.551   0.298  -1.466  1.00  0.00           H  
HETATM   68  H10 UNL     1      13.098  -1.543  -1.136  1.00  0.00           H  
HETATM   69  H11 UNL     1      14.528  -1.837  -2.112  1.00  0.00           H  
HETATM   70  H12 UNL     1      14.007   0.032  -3.645  1.00  0.00           H  
HETATM   71  H13 UNL     1      12.705  -1.239  -3.548  1.00  0.00           H  
HETATM   72  H14 UNL     1      12.631   1.637  -2.516  1.00  0.00           H  
HETATM   73  H15 UNL     1      12.603   0.880  -4.904  1.00  0.00           H  
HETATM   74  H16 UNL     1      10.942   0.183  -4.480  1.00  0.00           H  
HETATM   75  H17 UNL     1      11.283   1.961  -4.322  1.00  0.00           H  
HETATM   76  H18 UNL     1       8.712   0.590   0.052  1.00  0.00           H  
HETATM   77  H19 UNL     1       7.497   1.625  -0.866  1.00  0.00           H  
HETATM   78  H20 UNL     1       8.479  -1.164  -1.733  1.00  0.00           H  
HETATM   79  H21 UNL     1       7.258  -0.152  -2.567  1.00  0.00           H  
HETATM   80  H22 UNL     1       6.680  -1.890  -0.341  1.00  0.00           H  
HETATM   81  H23 UNL     1       4.710  -1.000   1.358  1.00  0.00           H  
HETATM   82  H24 UNL     1       4.021  -1.703  -0.149  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.776   0.389  -0.617  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.468   1.137   0.865  1.00  0.00           H  
HETATM   85  H27 UNL     1       2.293  -1.308   1.704  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.383   0.345   3.161  1.00  0.00           H  
HETATM   87  H29 UNL     1       0.449  -2.224   2.260  1.00  0.00           H  
HETATM   88  H30 UNL     1      -1.650  -1.790   3.540  1.00  0.00           H  
HETATM   89  H31 UNL     1      -2.945  -0.589   3.074  1.00  0.00           H  
HETATM   90  H32 UNL     1      -2.944  -2.198   2.284  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.778  -1.860  -0.174  1.00  0.00           H  
HETATM   92  H34 UNL     1      -1.142  -2.863   1.168  1.00  0.00           H  
HETATM   93  H35 UNL     1       0.012  -1.823   0.308  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.516   0.991   1.791  1.00  0.00           H  
HETATM   95  H37 UNL     1      -1.562   0.836   0.218  1.00  0.00           H  
HETATM   96  H38 UNL     1      -5.403  -0.833  -1.363  1.00  0.00           H  
HETATM   97  H39 UNL     1      -4.734   2.370   3.263  1.00  0.00           H  
HETATM   98  H40 UNL     1      -7.486  -1.061   1.861  1.00  0.00           H  
HETATM   99  H41 UNL     1      -7.670   0.089   0.525  1.00  0.00           H  
HETATM  100  H42 UNL     1      -9.684  -0.368   2.813  1.00  0.00           H  
HETATM  101  H43 UNL     1     -11.684   0.469   2.528  1.00  0.00           H  
HETATM  102  H44 UNL     1     -13.070   2.536   2.662  1.00  0.00           H  
HETATM  103  H45 UNL     1     -15.782   4.280  -2.475  1.00  0.00           H  
HETATM  104  H46 UNL     1     -14.876   5.245  -1.237  1.00  0.00           H  
HETATM  105  H47 UNL     1     -12.294   1.228  -3.633  1.00  0.00           H  
HETATM  106  H48 UNL     1     -11.853  -0.722  -0.269  1.00  0.00           H  
HETATM  107  H49 UNL     1     -12.002  -2.457   1.494  1.00  0.00           H  
HETATM  108  H50 UNL     1     -10.104  -2.215   1.451  1.00  0.00           H  
HETATM  109  H51 UNL     1     -10.085  -4.854  -1.001  1.00  0.00           H  
HETATM  110  H52 UNL     1      -7.448  -4.329   0.408  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4   62
CONECT    3   63   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8    9   72
CONECT    8   73   74   75
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80
CONECT   15   16   16   17
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85
CONECT   20   21   21   22
CONECT   22   23   24   86
CONECT   23   87
CONECT   24   25   26   27
CONECT   25   88   89   90
CONECT   26   91   92   93
CONECT   27   28   94   95
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   96
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   97
CONECT   36   37
CONECT   37   38   98   99
CONECT   38   39   53  100
CONECT   39   40
CONECT   40   41   51  101
CONECT   41   42   50
CONECT   42   43   43  102
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  103  104
CONECT   47   48   48
CONECT   48   49  105
CONECT   49   50   50
CONECT   51   52   53  106
CONECT   52  107
CONECT   53   54  108
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  109
CONECT   58  110
END

HMDB0006258
     RDKit          3D
2,6-Dimethylheptanoyl-CoA
110112  0  0  0  0  0  0  0  0999 V2000
   15.1927    1.6322    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0584    0.9778   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916    0.3866    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6740   -0.1233   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -0.9538   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081   -0.4001   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    0.6589   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7029    0.9405   -4.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9839    0.3000   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -0.7531   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    1.5023   -1.9954 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.8501   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885   -0.3838   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -0.9112   -0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.1814   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    0.9727   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -0.7662    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    0.1869    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.3714    1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.2774    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.3777    0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.3449    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.5038    2.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.8036    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.4113    2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -1.8862    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.3196    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -0.2338    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.8679   -0.3898 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4248    1.9108   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    0.1031   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    1.6756    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    0.7573    2.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3680   -0.7081    1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    1.4078    3.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    0.8780    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9713   -0.1053    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519   -0.1750    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1130    1.0073    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4360    0.6010    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3364    1.5846    0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0728    2.4654    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8061    3.2395    0.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5409    2.8552   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0179    3.3116   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9616    4.3703   -1.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5537    2.7100   -2.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6574    1.7023   -2.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1920    1.2567   -1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6171    1.8158   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5015   -0.7390    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3939   -1.5366    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0860   -1.2559    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4709   -1.4395   -0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674   -3.0019   -0.6236 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.4250   -3.1694   -2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2168   -4.1402   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -3.4020    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9342    2.0126    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5897    0.7946    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    2.4385    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619    1.7743   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    1.0979    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289    0.1844    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6457   -0.5556    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534   -0.8136   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5508    0.2978   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0980   -1.5426   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   -1.8365   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0070    0.0323   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7045   -1.2392   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    1.6370   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6035    0.8803   -4.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9419    0.1835   -4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    1.9611   -4.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    0.5903    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    1.6246   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788   -1.1640   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -0.1521   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -1.8898   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.9996    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.7026   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.3895   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.1369    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.3079    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.3453    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -2.2238    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.7904    3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.5890    3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.1981    2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.8605   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -2.8628    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.8228    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    0.9914    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.8365    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -0.8330   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    2.3697    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862   -1.0607    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6695    0.0886    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -0.3678    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6841    0.4692    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0702    2.5356    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7821    4.2804   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8757    5.2445   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2938    1.2281   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8535   -0.7220   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0025   -2.4568    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1040   -2.2155    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0853   -4.8542   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4485   -4.3285    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
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 11 12  1  0
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 37 38  1  0
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 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  7 72  1  0
  8 73  1  0
  8 74  1  0
  8 75  1  0
 12 76  1  0
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 38100  1  0
 40101  1  0
 42102  1  0
 46103  1  0
 46104  1  0
 48105  1  0
 51106  1  0
 52107  1  0
 53108  1  0
 57109  1  0
 58110  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,6-DMeH-CoA	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	HMDB
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2,6-dimethylheptanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	HMDB
2,6-Dimethylheptanoyl-CoA	MeSH

Chemical Formula

C₃₀H₅₂N₇O₁₇P₃S

Average Molecular Weight

907.76

Monoisotopic Molecular Weight

907.23532541

IUPAC Name

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

Traditional Name

[5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2,6-dimethylheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)

InChI Key

GPXWBKWDXPBLKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

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

Not Available

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	3.55 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-2.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	204.36 m³·mol⁻¹	ChemAxon
Polarizability	84.95 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+H]+	249.731	30932474
DeepCCS	[M-H]-	247.837	30932474
DeepCCS	[M-2H]-	281.073	30932474
DeepCCS	[M+Na]+	255.982	30932474
AllCCS	[M+H]+	273.0	32859911
AllCCS	[M+H-H2O]+	273.6	32859911
AllCCS	[M+NH4]+	272.5	32859911
AllCCS	[M+Na]+	272.3	32859911
AllCCS	[M-H]-	263.6	32859911
AllCCS	[M+Na-2H]-	268.8	32859911
AllCCS	[M+HCOO]-	274.4	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 - 2,6-Dimethylheptanoyl-CoA 10V, Positive-QTOF	splash10-000i-1920100120-16e22f131f32ebbae6db	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 20V, Positive-QTOF	splash10-000i-0930200000-46f54d056df6297e1876	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-c680d33a095353f1b13d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 10V, Negative-QTOF	splash10-05qi-2911020311-5037bd9eca849effc60d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 20V, Negative-QTOF	splash10-001r-3911010010-b512d90fa78c8eb0f049	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-3d966cfaa76adc79e037	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 10V, Positive-QTOF	splash10-0a4i-0000000029-52d497aa29f1f97d2d82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 20V, Positive-QTOF	splash10-000i-1910100663-6b8c99f5eb68e012cd74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 40V, Positive-QTOF	splash10-0udi-0111900000-7db27c816ddde4575da0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 10V, Negative-QTOF	splash10-0a4i-0000000009-865fdb18daf5618f9006	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 20V, Negative-QTOF	splash10-0550-5900303526-ff0d31b38190f91d68ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethylheptanoyl-CoA 40V, Negative-QTOF	splash10-0170-3003402910-6e645ec3ba0435b7072d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

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

FDB023863

KNApSAcK ID

Not Available

Chemspider ID

21402970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2365555

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76040361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

DMHEPCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Wanders RJ, Denis S, Ruiter JP, IJlst L, Dacremont G: 2,6-Dimethylheptanoyl-CoA is a specific substrate for long-chain acyl-CoA dehydrogenase (LCAD): evidence for a major role of LCAD in branched-chain fatty acid oxidation. Biochim Biophys Acta. 1998 Jul 31;1393(1):35-40. [PubMed:9714723 ]

Showing metabocard for 2,6-Dimethylheptanoyl-CoA (HMDB0006258)

MOL for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

3D MOL for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

3D SDF for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

3D-SDF for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

PDB for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

3D PDB for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

SMILES for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

INCHI for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

Structure for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

3D Structure for HMDB0006258 (2,6-Dimethylheptanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra