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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:59:18 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060157

Secondary Accession Numbers

HMDB60157

Metabolite Identification

Common Name

3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA

Description

3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA is a strong basic compound (based on its pKa).

Structure

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

  Mrv0541 05091313592D          

 59 61  0  0  0  0            999 V2000
    3.7653   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    7.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9810    5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3404    4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   13.5734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9074   13.1609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5241    7.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0939   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6461    4.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8298    7.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2778    7.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6662   13.1609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3998    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5598    5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4173    6.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5215   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4860    3.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0672    4.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2273    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8924    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7529    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   12.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6503    7.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   13.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   12.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2842    8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3882    9.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    9.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5077    9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2057   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    8.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   11.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6103    6.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    8.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    9.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8362    9.0805    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952    9.0359    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   10.2734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   13.5734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  1  0  0  0  0
 17  3  1  6  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  6  0  0  0
 20  8  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 13  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 27  2  0  0  0  0
 34 14  2  0  0  0  0
 34 25  1  0  0  0  0
 35 14  1  0  0  0  0
 35 26  2  0  0  0  0
 36 15  2  0  0  0  0
 36 21  1  0  0  0  0
 37 15  1  0  0  0  0
 37 26  1  0  0  0  0
 28 37  1  6  0  0  0
 18 38  1  6  0  0  0
 39 20  1  0  0  0  0
 22 40  1  6  0  0  0
 24 41  1  6  0  0  0
 42 27  1  0  0  0  0
 43 29  2  0  0  0  0
 51 12  1  0  0  0  0
 52 13  1  0  0  0  0
 53 19  1  0  0  0  0
 53 28  1  0  0  0  0
 23 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 29  1  0  0  0  0
M  END

HMDB0060157
     RDKit          3D
3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.3221    0.5172    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865    0.2799    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.6347   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   -0.4298    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.3667    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -0.3520    0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2027    0.4901    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232   -1.6429    1.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4649   -1.3999    2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -2.4337    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -2.6463    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -3.1232   -0.0357 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -2.3640   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.2607   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -0.2097   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.8721   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    1.8457   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.1049   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.3996   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.6210   -2.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7332   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    1.9482   -3.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.6403   -1.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1292    2.7940   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4472   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.7761   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.6977   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.3555    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5148    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.4605    1.7564 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1740    2.6864    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.0970    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.5467    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.1172    1.9950 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4113   -0.5560    3.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.9490    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    0.4113    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    0.9535    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453    1.2135    1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3627    0.0559    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3627   -0.2734    1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5652   -1.6590    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.6531    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702   -3.8287    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5301   -3.5837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -4.3050   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4736   -5.7129   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7639   -3.7081   -0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9175   -2.3869   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8876   -1.6672   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6914   -2.2176    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315    0.5532   -0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2001   -0.1255   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5018    1.7819    0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6833    2.4677   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2585    4.0567   -0.5959 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7648    3.9976   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376    4.7656   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108    4.9788    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9538   -0.2428    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398    0.4588    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807    1.5646    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566    1.2405   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -0.4412   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   -1.6844   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8949   -0.5384    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921   -1.4394    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -0.5102   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    0.5889    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    1.3161    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   -0.4366   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    1.3566    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -2.3155    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -1.1287    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885   -2.3820    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -0.6760    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455   -2.0452   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -3.1595   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -1.6866   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.8944   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    1.7158    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.9422   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    0.1803   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.5037   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    2.2787   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    2.8641   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.4263   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.4553   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.5616   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.4599   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -1.1585   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.7756   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1892   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.2281   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.2383    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.5557    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.2782    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.9218    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    0.1883    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    1.8581    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111    1.9008    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3186    0.1407    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6610   -2.6097    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 14 15  1  0
 15 16  2  3
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 52107  1  6
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 54109  1  1
 58110  1  0
 59111  1  0
M  END

  Mrv0541 05091313592D          

 59 61  0  0  0  0            999 V2000
    3.7653   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3364   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5228   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3807   10.2734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   13.5734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  1  0  0  0  0
 17  3  1  6  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  6  0  0  0
 20  8  1  0  0  0  0
 23 19  1  0  0  0  0
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 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 10  1  4  0  0  0
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 33  9  1  4  0  0  0
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 34 14  2  0  0  0  0
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 37 26  1  0  0  0  0
 28 37  1  6  0  0  0
 18 38  1  6  0  0  0
 39 20  1  0  0  0  0
 22 40  1  6  0  0  0
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 42 27  1  0  0  0  0
 43 29  2  0  0  0  0
 51 12  1  0  0  0  0
 52 13  1  0  0  0  0
 53 19  1  0  0  0  0
 53 28  1  0  0  0  0
 23 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
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 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
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 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060157

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N7O18P3S/c1-16(2)6-7-18(38)17(3)29(43)59-11-10-32-20(39)8-9-33-27(42)24(41)30(4,5)13-52-58(49,50)55-57(47,48)51-12-19-23(54-56(44,45)46)22(40)28(53-19)37-15-36-21-25(31)34-14-35-26(21)37/h14-19,22-24,28,38,40-41H,6-13H2,1-5H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t17-,18+,19+,22-,23-,24-,28+/m1/s1

> <INCHI_KEY>
YAVFKXHHHJEEQF-IOYVKGSKSA-N

> <FORMULA>
C30H52N7O18P3S

> <MOLECULAR_WEIGHT>
923.756

> <EXACT_MASS>
923.230238121

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.53043215956725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-2.2075560034079897

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9033641612719912

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207265482955957

> <JCHEM_PKA_STRONGEST_BASIC>
4.793183362231147

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
206.9209000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060157
     RDKit          3D
3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.3221    0.5172    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865    0.2799    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.6347   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   -0.4298    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.3667    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -0.3520    0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2027    0.4901    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232   -1.6429    1.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4649   -1.3999    2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -2.4337    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -2.6463    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -3.1232   -0.0357 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -2.3640   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.2607   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -0.2097   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.8721   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    1.8457   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.1049   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.3996   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.6210   -2.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7332   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    1.9482   -3.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.6403   -1.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1292    2.7940   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4472   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.7761   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.6977   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.3555    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5148    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.4605    1.7564 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1740    2.6864    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.0970    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.5467    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.1172    1.9950 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4113   -0.5560    3.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.9490    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    0.4113    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    0.9535    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453    1.2135    1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3627    0.0559    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3627   -0.2734    1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5652   -1.6590    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.6531    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702   -3.8287    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5301   -3.5837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -4.3050   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4736   -5.7129   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7639   -3.7081   -0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9175   -2.3869   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8876   -1.6672   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6914   -2.2176    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315    0.5532   -0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2001   -0.1255   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5018    1.7819    0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6833    2.4677   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2585    4.0567   -0.5959 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7648    3.9976   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376    4.7656   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108    4.9788    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9538   -0.2428    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398    0.4588    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807    1.5646    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566    1.2405   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -0.4412   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   -1.6844   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8949   -0.5384    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921   -1.4394    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -0.5102   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    0.5889    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    1.3161    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   -0.4366   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    1.3566    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -2.3155    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -1.1287    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885   -2.3820    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -0.6760    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455   -2.0452   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -3.1595   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -1.6866   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.8944   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    1.7158    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.9422   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    0.1803   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.5037   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    2.2787   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    2.8641   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.4263   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.4553   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.5616   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.4599   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -1.1585   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.7756   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1892   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.2281   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.2383    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.5557    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.2782    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.9218    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    0.1883    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    1.8581    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111    1.9008    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3186    0.1407    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6610   -2.6097    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7668   -6.3004    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1001   -6.1028   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8327   -1.8502   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0312    0.7504   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6168   -0.4340   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150    2.4204    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6677    5.4239   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3362    5.3792    1.2356 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
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 29 30  1  0
 30 31  2  0
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 37 38  1  0
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 41 52  1  0
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 55 56  1  0
 56 57  2  0
 56 58  1  0
 56 59  1  0
 54 39  1  0
 51 42  1  0
 51 45  1  0
  1 60  1  0
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  2 63  1  0
  3 64  1  0
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  5 69  1  0
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  6 71  1  6
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 38100  1  0
 39101  1  1
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 47104  1  0
 47105  1  0
 49106  1  0
 52107  1  6
 53108  1  0
 54109  1  1
 58110  1  0
 59111  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       7.029  24.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.695  26.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.360  26.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.850  23.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.770  23.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.361  24.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.028  25.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.975  24.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.309  25.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.974  25.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.641  24.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.311  14.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.310  21.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.098  10.487   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.169   9.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.695  25.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.360  25.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.694  24.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -19.645  13.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.642  25.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.606   8.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.082  13.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.052  14.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.310  24.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -25.013   8.050   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.445  10.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.977  25.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.312  11.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.973  24.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.310  23.027   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -25.174   6.519   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -6.308  24.567   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -11.643  24.567   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -26.259   8.956   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -24.691  11.114   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -22.199   8.050   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -21.939  10.529   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       1.694  23.027   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.642  26.877   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -23.614  13.430   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.644  25.337   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.977  26.877   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.973  23.027   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -19.197  15.806   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -21.258  18.095   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -19.083  17.981   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -17.748  18.201   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -16.208  15.533   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -17.184  19.177   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.104  19.177   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -18.311  16.097   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -15.644  20.717   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -19.806  12.256   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -21.372  15.920   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.644  17.637   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0     -20.228  16.950   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0     -16.978  16.867   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0     -15.644  19.177   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      -2.307  25.337   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6    7   16                                                       
CONECT    7    6   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   59                                                       
CONECT   12   19   51                                                       
CONECT   13   30   52                                                       
CONECT   14   34   35                                                       
CONECT   15   36   37                                                       
CONECT   16    1    2    6                                                  
CONECT   17    3   18   29                                                  
CONECT   18    7   17   38                                                  
CONECT   19   12   23   53                                                  
CONECT   20    8   32   39                                                  
CONECT   21   25   26   36                                                  
CONECT   22   23   28   40                                                  
CONECT   23   19   22   54                                                  
CONECT   24   27   30   41                                                  
CONECT   25   21   31   34                                                  
CONECT   26   21   35   37                                                  
CONECT   27   24   33   42                                                  
CONECT   28   22   37   53                                                  
CONECT   29   17   43   59                                                  
CONECT   30    4    5   13   24                                             
CONECT   31   25                                                            
CONECT   32   10   20                                                       
CONECT   33    9   27                                                       
CONECT   34   14   25                                                       
CONECT   35   14   26                                                       
CONECT   36   15   21                                                       
CONECT   37   15   26   28                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   27                                                            
CONECT   43   29                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   12   57                                                       
CONECT   52   13   58                                                       
CONECT   53   19   28                                                       
CONECT   54   23   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   11   29                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0060157
HETATM    1  C1  UNL     1      13.322   0.517   1.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.887   0.280   0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.930  -0.635  -0.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.540  -0.430   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.457   0.367   0.854  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.103  -0.352   0.760  1.00  0.00           C  
HETATM    7  O1  UNL     1       8.203   0.490   1.399  1.00  0.00           O  
HETATM    8  C7  UNL     1       9.123  -1.643   1.476  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.465  -1.400   2.973  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.898  -2.434   1.367  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.294  -2.646   2.465  1.00  0.00           O  
HETATM   12  S1  UNL     1       7.145  -3.123  -0.036  1.00  0.00           S  
HETATM   13  C10 UNL     1       7.216  -2.364  -1.605  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.219  -1.261  -1.872  1.00  0.00           C  
HETATM   15  N1  UNL     1       6.307  -0.210  -0.936  1.00  0.00           N  
HETATM   16  C12 UNL     1       5.636   0.872  -1.046  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.818   1.846  -0.040  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.713   1.105  -2.167  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.329   1.400  -1.593  1.00  0.00           C  
HETATM   20  N2  UNL     1       2.466   1.621  -2.713  1.00  0.00           N  
HETATM   21  C15 UNL     1       1.208   1.733  -2.569  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.460   1.948  -3.732  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.581   1.640  -1.246  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.129   2.794  -0.911  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.359   0.447  -1.286  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.472  -0.776  -1.595  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.375   0.698  -2.399  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.058   0.356   0.041  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.780   1.515   0.275  1.00  0.00           O  
HETATM   30  P1  UNL     1      -2.592   1.460   1.756  1.00  0.00           P  
HETATM   31  O7  UNL     1      -2.174   2.686   2.565  1.00  0.00           O  
HETATM   32  O8  UNL     1      -2.094   0.097   2.611  1.00  0.00           O  
HETATM   33  O9  UNL     1      -4.253   1.547   1.557  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.040   0.117   1.995  1.00  0.00           P  
HETATM   35  O10 UNL     1      -4.411  -0.556   3.185  1.00  0.00           O  
HETATM   36  O11 UNL     1      -4.953  -0.949   0.679  1.00  0.00           O  
HETATM   37  O12 UNL     1      -6.679   0.411   2.325  1.00  0.00           O  
HETATM   38  C21 UNL     1      -7.294   0.953   1.203  1.00  0.00           C  
HETATM   39  C22 UNL     1      -8.745   1.213   1.547  1.00  0.00           C  
HETATM   40  O13 UNL     1      -9.363   0.056   1.893  1.00  0.00           O  
HETATM   41  C23 UNL     1     -10.363  -0.273   1.022  1.00  0.00           C  
HETATM   42  N3  UNL     1     -10.565  -1.659   0.786  1.00  0.00           N  
HETATM   43  C24 UNL     1      -9.689  -2.653   0.975  1.00  0.00           C  
HETATM   44  N4  UNL     1     -10.270  -3.829   0.630  1.00  0.00           N  
HETATM   45  C25 UNL     1     -11.530  -3.584   0.217  1.00  0.00           C  
HETATM   46  C26 UNL     1     -12.596  -4.305  -0.242  1.00  0.00           C  
HETATM   47  N5  UNL     1     -12.474  -5.713  -0.366  1.00  0.00           N  
HETATM   48  N6  UNL     1     -13.764  -3.708  -0.581  1.00  0.00           N  
HETATM   49  C27 UNL     1     -13.918  -2.387  -0.477  1.00  0.00           C  
HETATM   50  N7  UNL     1     -12.888  -1.667  -0.030  1.00  0.00           N  
HETATM   51  C28 UNL     1     -11.691  -2.218   0.323  1.00  0.00           C  
HETATM   52  C29 UNL     1     -10.132   0.553  -0.230  1.00  0.00           C  
HETATM   53  O14 UNL     1      -9.200  -0.125  -1.032  1.00  0.00           O  
HETATM   54  C30 UNL     1      -9.502   1.782   0.391  1.00  0.00           C  
HETATM   55  O15 UNL     1      -8.683   2.468  -0.504  1.00  0.00           O  
HETATM   56  P3  UNL     1      -9.259   4.057  -0.596  1.00  0.00           P  
HETATM   57  O16 UNL     1     -10.765   3.998  -0.402  1.00  0.00           O  
HETATM   58  O17 UNL     1      -8.938   4.766  -2.094  1.00  0.00           O  
HETATM   59  O18 UNL     1      -8.611   4.979   0.676  1.00  0.00           O  
HETATM   60  H1  UNL     1      12.954  -0.243   2.393  1.00  0.00           H  
HETATM   61  H2  UNL     1      14.440   0.459   1.720  1.00  0.00           H  
HETATM   62  H3  UNL     1      13.081   1.565   2.029  1.00  0.00           H  
HETATM   63  H4  UNL     1      12.857   1.240  -0.259  1.00  0.00           H  
HETATM   64  H5  UNL     1      14.003  -0.441  -1.468  1.00  0.00           H  
HETATM   65  H6  UNL     1      13.576  -1.684  -0.178  1.00  0.00           H  
HETATM   66  H7  UNL     1      14.895  -0.538   0.152  1.00  0.00           H  
HETATM   67  H8  UNL     1      11.692  -1.439   0.572  1.00  0.00           H  
HETATM   68  H9  UNL     1      11.305  -0.510  -0.903  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.634   0.589   1.903  1.00  0.00           H  
HETATM   70  H11 UNL     1      10.336   1.316   0.302  1.00  0.00           H  
HETATM   71  H12 UNL     1       8.815  -0.437  -0.302  1.00  0.00           H  
HETATM   72  H13 UNL     1       8.562   1.357   1.655  1.00  0.00           H  
HETATM   73  H14 UNL     1       9.966  -2.316   1.150  1.00  0.00           H  
HETATM   74  H15 UNL     1      10.523  -1.129   3.010  1.00  0.00           H  
HETATM   75  H16 UNL     1       9.288  -2.382   3.480  1.00  0.00           H  
HETATM   76  H17 UNL     1       8.772  -0.676   3.418  1.00  0.00           H  
HETATM   77  H18 UNL     1       8.245  -2.045  -1.935  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.964  -3.160  -2.391  1.00  0.00           H  
HETATM   79  H20 UNL     1       5.172  -1.687  -1.878  1.00  0.00           H  
HETATM   80  H21 UNL     1       6.339  -0.894  -2.943  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.320   1.716   0.818  1.00  0.00           H  
HETATM   82  H23 UNL     1       5.098   1.942  -2.759  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.666   0.180  -2.777  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.001   0.504  -1.024  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.424   2.279  -0.925  1.00  0.00           H  
HETATM   86  H27 UNL     1       0.547   2.864  -4.199  1.00  0.00           H  
HETATM   87  H28 UNL     1       1.307   1.426  -0.436  1.00  0.00           H  
HETATM   88  H29 UNL     1      -0.073   3.455  -1.626  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.149  -1.562  -2.076  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.212  -0.460  -2.380  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.012  -1.158  -0.725  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.557   1.776  -2.562  1.00  0.00           H  
HETATM   93  H34 UNL     1      -1.007   0.189  -3.294  1.00  0.00           H  
HETATM   94  H35 UNL     1      -2.343   0.228  -2.112  1.00  0.00           H  
HETATM   95  H36 UNL     1      -0.355   0.238   0.889  1.00  0.00           H  
HETATM   96  H37 UNL     1      -1.692  -0.556   0.028  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.997   0.278   3.591  1.00  0.00           H  
HETATM   98  H39 UNL     1      -4.047  -0.922   0.300  1.00  0.00           H  
HETATM   99  H40 UNL     1      -7.233   0.188   0.408  1.00  0.00           H  
HETATM  100  H41 UNL     1      -6.753   1.858   0.893  1.00  0.00           H  
HETATM  101  H42 UNL     1      -8.811   1.901   2.444  1.00  0.00           H  
HETATM  102  H43 UNL     1     -11.319   0.141   1.462  1.00  0.00           H  
HETATM  103  H44 UNL     1      -8.661  -2.610   1.341  1.00  0.00           H  
HETATM  104  H45 UNL     1     -12.767  -6.300   0.438  1.00  0.00           H  
HETATM  105  H46 UNL     1     -12.100  -6.103  -1.243  1.00  0.00           H  
HETATM  106  H47 UNL     1     -14.833  -1.850  -0.735  1.00  0.00           H  
HETATM  107  H48 UNL     1     -11.031   0.750  -0.810  1.00  0.00           H  
HETATM  108  H49 UNL     1      -9.617  -0.434  -1.889  1.00  0.00           H  
HETATM  109  H50 UNL     1     -10.315   2.420   0.793  1.00  0.00           H  
HETATM  110  H51 UNL     1      -9.668   5.424  -2.258  1.00  0.00           H  
HETATM  111  H52 UNL     1      -9.336   5.379   1.236  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4   63
CONECT    3   64   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    8   71
CONECT    7   72
CONECT    8    9   10   73
CONECT    9   74   75   76
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   86
CONECT   23   24   25   87
CONECT   24   88
CONECT   25   26   27   28
CONECT   26   89   90   91
CONECT   27   92   93   94
CONECT   28   29   95   96
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   97
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   98
CONECT   37   38
CONECT   38   39   99  100
CONECT   39   40   54  101
CONECT   40   41
CONECT   41   42   52  102
CONECT   42   43   51
CONECT   43   44   44  103
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  104  105
CONECT   48   49   49
CONECT   49   50  106
CONECT   50   51   51
CONECT   52   53   54  107
CONECT   53  108
CONECT   54   55  109
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  110
CONECT   59  111
END

HMDB0060157
     RDKit          3D
3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA
111113  0  0  0  0  0  0  0  0999 V2000
   13.3221    0.5172    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865    0.2799    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296   -0.6347   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402   -0.4298    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    0.3667    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -0.3520    0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2027    0.4901    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232   -1.6429    1.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4649   -1.3999    2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975   -2.4337    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -2.6463    2.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -3.1232   -0.0357 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -2.3640   -1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.2607   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -0.2097   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.8721   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175    1.8457   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.1049   -2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.3996   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.6210   -2.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7332   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    1.9482   -3.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.6403   -1.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1292    2.7940   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4472   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.7761   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.6977   -2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.3555    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    1.5148    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.4605    1.7564 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1740    2.6864    2.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.0970    2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    1.5467    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.1172    1.9950 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4113   -0.5560    3.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.9490    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    0.4113    2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    0.9535    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453    1.2135    1.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3627    0.0559    1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3627   -0.2734    1.0225 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5652   -1.6590    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6890   -2.6531    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2702   -3.8287    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5301   -3.5837    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -4.3050   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4736   -5.7129   -0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7639   -3.7081   -0.5807 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9175   -2.3869   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8876   -1.6672   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6914   -2.2176    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1315    0.5532   -0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2001   -0.1255   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5018    1.7819    0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6833    2.4677   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2585    4.0567   -0.5959 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.7648    3.9976   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9376    4.7656   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6108    4.9788    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9538   -0.2428    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4398    0.4588    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807    1.5646    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566    1.2405   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -0.4412   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764   -1.6844   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8949   -0.5384    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921   -1.4394    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -0.5102   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    0.5889    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    1.3161    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   -0.4366   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    1.3566    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -2.3155    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -1.1287    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885   -2.3820    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   -0.6760    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455   -2.0452   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -3.1595   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -1.6866   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.8944   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    1.7158    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.9422   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    0.1803   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.5037   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    2.2787   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    2.8641   -4.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.4263   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.4553   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.5616   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.4599   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -1.1585   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    1.7756   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.1892   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.2281   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.2383    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.5557    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    0.2782    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.9218    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    0.1883    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526    1.8581    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111    1.9008    2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3186    0.1407    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6610   -2.6097    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7668   -6.3004    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1001   -6.1028   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8327   -1.8502   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0312    0.7504   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6168   -0.4340   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150    2.4204    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6677    5.4239   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3362    5.3792    1.2356 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
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 54109  1  1
 58110  1  0
 59111  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂N₇O₁₈P₃S

Average Molecular Weight

923.756

Monoisotopic Molecular Weight

923.230238121

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H52N7O18P3S/c1-16(2)6-7-18(38)17(3)29(43)59-11-10-32-20(39)8-9-33-27(42)24(41)30(4,5)13-52-58(49,50)55-57(47,48)51-12-19-23(54-56(44,45)46)22(40)28(53-19)37-15-36-21-25(31)34-14-35-26(21)37/h14-19,22-24,28,38,40-41H,6-13H2,1-5H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t17-,18+,19+,22-,23-,24-,28+/m1/s1

InChI Key

YAVFKXHHHJEEQF-IOYVKGSKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

(S)-3-hydroxyacyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060157)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-2.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	206.92 m³·mol⁻¹	ChemAxon
Polarizability	86.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	282.685	30932474
DeepCCS	[M+Na]+	257.021	30932474
AllCCS	[M+H]+	274.0	32859911
AllCCS	[M+H-H2O]+	274.6	32859911
AllCCS	[M+NH4]+	273.4	32859911
AllCCS	[M+Na]+	273.2	32859911
AllCCS	[M-H]-	269.3	32859911
AllCCS	[M+Na-2H]-	274.4	32859911
AllCCS	[M+HCOO]-	280.1	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 - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 10V, Positive-QTOF	splash10-000i-1964000103-58cb966fe4887063041d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 20V, Positive-QTOF	splash10-0019-1952200000-90d48ab4ec832f3fc9b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 40V, Positive-QTOF	splash10-000i-2922000000-e88eab34db91853bdb29	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 10V, Negative-QTOF	splash10-05q9-2901021403-d4ef30fc600cb5e29464	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 20V, Negative-QTOF	splash10-003r-3901120001-d508d4890cb498cbb125	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-b15e27868f38dfd59652	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769853

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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.

Showing metabocard for 3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA (HMDB0060157)

MOL for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

3D MOL for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

3D SDF for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

3D-SDF for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

PDB for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

3D PDB for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

SMILES for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

INCHI for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

Structure for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

3D Structure for HMDB0060157 (3(S)-Hydroxy-2(S),6-dimethyl-heptanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra