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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-16 03:38:35 UTC

Update Date

2022-03-07 03:17:52 UTC

HMDB ID

HMDB0062262

Secondary Accession Numbers

HMDB62262

Metabolite Identification

Common Name

3S-hydroxy-hexanoyl-CoA

Description

3S-hydroxy-hexanoyl-CoA belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3S-hydroxy-hexanoyl-CoA is a very strong basic compound (based on its pKa).

Structure

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


  Mrv1652303161704382D          

 62 64  0  0  1  0            999 V2000
   16.3216   -5.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0361   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1808   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -6.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6097   -7.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4347   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7847   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -3.4094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1492   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4992   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -2.1719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4512   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6262   -1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4676   -0.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5108   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3608    0.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1847    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6964    1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2839    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8359    2.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5896    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3433    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295    3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0107    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9245    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1708    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5034    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0690   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5938   -0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2213   -0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0498   -0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3928   -1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7797   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2277   -1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3318   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1666   -2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 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  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 43 52  1  0  0  0  0
 46 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  END

HMDB0062262
     RDKit          3D
3S-hydroxy-hexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   12.3451   -0.1954    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799    0.1032    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -0.4329    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326    0.0261   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9106    1.4020   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -0.7309   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    0.0468   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394    0.4083   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    0.4158   -2.5687 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    1.6234   -3.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    0.7488   -2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.6027   -2.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.2292   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    2.3557   -2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.0622   -1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -0.3713   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6202   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.5301   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.7176   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.2320   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5478    0.8759   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.0387    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.5839    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.0373    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.5985    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0721   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3182   -1.1382 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4380    0.8792   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.5907   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.7131    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7481    1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6351    0.8508    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.0451    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.3729    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    1.1403    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    0.0708    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4279   -0.6653    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1579   -1.5972    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3475   -1.9698    1.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8239   -3.1545    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0332   -3.0110    2.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3281   -1.7245    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4219   -1.0011    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384   -1.6419    3.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3897    0.3428    2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213    0.9729    2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2960    0.2472    1.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748   -1.0720    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8667   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735   -1.6131   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    0.3885   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4930    1.5238   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9114    2.2372   -1.9310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2346    3.6967   -1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861    2.0324   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3079    1.4492   -2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    0.7693    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308   -0.9456    3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957   -0.5571    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    1.2490    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4004   -0.1849    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811   -1.5722    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371   -0.0987    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3365   -0.2213   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    1.7099    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -0.8123    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252   -1.7757   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741    2.0111   -4.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286    2.3485   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.0884   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.3107   -3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    3.0735   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.3699   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.8756   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -0.7945   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.3164    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -3.3555   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3202   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.6525   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.8048   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.7047    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.1439    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9451    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -0.8650    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.2120    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.6570   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6303    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4075   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    2.7416    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.7890    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.7045    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024   -0.6567   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -2.4160    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000   -4.0997    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787   -1.5032    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4495   -2.2528    4.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984    2.0496    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -0.5382   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553   -1.7922   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294    0.4219   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    1.2577   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    0.6951   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 19 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END


  Mrv1652303161704382D          

 62 64  0  0  1  0            999 V2000
   16.3216   -5.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0361   -6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0361   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3216   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8927   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   -5.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   -6.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4663   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1808   -6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8953   -7.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -6.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6097   -7.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -6.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4347   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7847   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -4.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -3.4094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1492   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4992   -3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3242   -2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0387   -2.1719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4512   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6262   -1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7531   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4676   -0.5219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5108   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5539    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3608    0.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1847    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6964    1.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2839    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8359    2.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5896    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3433    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4295    3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0107    2.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9245    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1708    0.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5034    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0690   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.5938   -0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2213   -0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0498   -0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3928   -1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7797   -2.2165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.2277   -1.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3318   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1666   -2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 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  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 43 52  1  0  0  0  0
 46 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062262

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20?,21-,22-,26+/m0/s1

> <INCHI_KEY>
VAAHKRMGOFIORX-HQMSTBIRSA-N

> <FORMULA>
C27H46N7O18P3S

> <MOLECULAR_WEIGHT>
881.68

> <EXACT_MASS>
881.183289837

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.96374150914002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-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-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-4.816559161484992

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8859638878630127

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819111913728686

> <JCHEM_PKA_STRONGEST_BASIC>
6.417078595605381

> <JCHEM_POLAR_SURFACE_AREA>
390.84

> <JCHEM_REFRACTIVITY>
193.19680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062262
     RDKit          3D
3S-hydroxy-hexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   12.3451   -0.1954    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799    0.1032    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -0.4329    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326    0.0261   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9106    1.4020   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -0.7309   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    0.0468   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394    0.4083   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    0.4158   -2.5687 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    1.6234   -3.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    0.7488   -2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.6027   -2.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.2292   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    2.3557   -2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.0622   -1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -0.3713   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6202   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.5301   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.7176   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.2320   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5478    0.8759   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.0387    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.5839    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.0373    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.5985    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0721   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3182   -1.1382 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4380    0.8792   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.5907   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.7131    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7481    1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6351    0.8508    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.0451    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.3729    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    1.1403    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    0.0708    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4279   -0.6653    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1579   -1.5972    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3475   -1.9698    1.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8239   -3.1545    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0332   -3.0110    2.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3281   -1.7245    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4219   -1.0011    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384   -1.6419    3.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3897    0.3428    2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213    0.9729    2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2960    0.2472    1.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748   -1.0720    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8667   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735   -1.6131   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    0.3885   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4930    1.5238   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9114    2.2372   -1.9310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2346    3.6967   -1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861    2.0324   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3079    1.4492   -2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    0.7693    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308   -0.9456    3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957   -0.5571    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    1.2490    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4004   -0.1849    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811   -1.5722    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371   -0.0987    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3365   -0.2213   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    1.7099    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -0.8123    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252   -1.7757   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741    2.0111   -4.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286    2.3485   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.0884   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.3107   -3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    3.0735   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.3699   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.8756   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -0.7945   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.3164    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -3.3555   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3202   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.6525   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.8048   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.7047    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.1439    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9451    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -0.8650    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.2120    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.6570   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6303    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4075   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    2.7416    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.7890    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.7045    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024   -0.6567   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -2.4160    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000   -4.0997    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787   -1.5032    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4495   -2.2528    4.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984    2.0496    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -0.5382   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553   -1.7922   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294    0.4219   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    1.2577   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    0.6951   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 19 77  1  0
 20 78  1  6
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 23 80  1  0
 23 81  1  0
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 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
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 35 91  1  0
 36 92  1  6
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 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  H   UNK     0      30.467 -10.984   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      31.801 -11.754   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      31.801 -10.214   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.467 -12.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.133 -11.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.800 -12.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.134 -12.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.468 -11.754   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      34.468 -10.214   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      35.802 -12.524   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      37.135 -11.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.469 -12.524   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      39.803 -11.754   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      41.136 -12.524   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      41.136 -14.064   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      42.470 -11.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.804 -12.524   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      45.137 -11.754   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      46.471 -12.524   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      46.471 -14.064   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      47.805 -11.754   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      47.805 -13.294   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      49.139 -12.524   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      47.805 -10.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.345 -10.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.265 -10.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.805  -8.674   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      49.139  -7.904   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      49.139  -6.364   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      50.679  -6.364   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      47.599  -6.364   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      49.139  -4.824   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      50.472  -4.054   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      51.242  -5.388   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.702  -2.721   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      51.806  -3.284   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      51.806  -1.744   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.140  -0.974   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      53.220  -2.512   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      53.301   0.557   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      54.807   0.877   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      56.345   0.958   0.000  0.00  0.00           H+0
HETATM   43  N   UNK     0      55.433   2.284   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      54.663   3.618   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      55.694   4.762   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      57.101   4.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      58.507   4.762   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      58.668   6.294   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      59.753   3.857   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      59.592   2.326   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      58.185   1.699   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      56.940   2.604   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.577  -0.456   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      56.129  -1.894   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0      57.108  -0.617   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      54.546  -1.601   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      54.226  -0.094   0.000  0.00  0.00           H+0
HETATM   58  O   UNK     0      54.867  -3.107   0.000  0.00  0.00           O+0
HETATM   59  P   UNK     0      53.722  -4.137   0.000  0.00  0.00           P+0
HETATM   60  O   UNK     0      52.692  -2.993   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      54.753  -5.282   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      52.578  -5.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   56                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   53                                             
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   43   46                                                  
CONECT   53   41   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   38   57   58                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0062262
HETATM    1  C1  UNL     1      12.345  -0.195   3.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.380   0.103   2.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.219  -0.433   0.700  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.033   0.026  -0.064  1.00  0.00           C  
HETATM    5  O1  UNL     1      11.911   1.402  -0.194  1.00  0.00           O  
HETATM    6  C5  UNL     1      10.755  -0.731  -0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.771   0.047  -0.832  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.739   0.408  -0.356  1.00  0.00           O  
HETATM    9  S1  UNL     1      10.217   0.416  -2.569  1.00  0.00           S  
HETATM   10  C7  UNL     1       8.837   1.623  -3.024  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.562   0.749  -2.937  1.00  0.00           C  
HETATM   12  N1  UNL     1       6.473   1.603  -2.677  1.00  0.00           N  
HETATM   13  C9  UNL     1       5.350   1.229  -2.235  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.460   2.356  -2.069  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.803  -0.062  -1.893  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.605  -0.371  -0.458  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.793  -1.620  -0.421  1.00  0.00           N  
HETATM   18  C12 UNL     1       2.471  -1.530  -0.475  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.768  -2.718  -0.430  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.801  -0.232  -0.575  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.548   0.876  -0.759  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.751   0.039   0.466  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.415   1.584   0.177  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.142  -0.037   1.874  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.555  -0.598   0.106  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.960   0.072  -1.092  1.00  0.00           O  
HETATM   27  P1  UNL     1      -2.641  -0.318  -1.138  1.00  0.00           P  
HETATM   28  O7  UNL     1      -3.438   0.879  -1.639  1.00  0.00           O  
HETATM   29  O8  UNL     1      -2.883  -1.591  -2.159  1.00  0.00           O  
HETATM   30  O9  UNL     1      -3.052  -0.713   0.452  1.00  0.00           O  
HETATM   31  P2  UNL     1      -3.464   0.748   1.355  1.00  0.00           P  
HETATM   32  O10 UNL     1      -2.635   0.851   2.549  1.00  0.00           O  
HETATM   33  O11 UNL     1      -3.421   2.045   0.336  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.081   0.373   1.783  1.00  0.00           O  
HETATM   35  C18 UNL     1      -5.917   1.140   0.902  1.00  0.00           C  
HETATM   36  C19 UNL     1      -6.793   0.071   0.361  1.00  0.00           C  
HETATM   37  O13 UNL     1      -7.428  -0.665   1.326  1.00  0.00           O  
HETATM   38  C20 UNL     1      -8.158  -1.597   0.578  1.00  0.00           C  
HETATM   39  N3  UNL     1      -9.347  -1.970   1.345  1.00  0.00           N  
HETATM   40  C21 UNL     1      -9.824  -3.155   1.689  1.00  0.00           C  
HETATM   41  N4  UNL     1     -11.033  -3.011   2.298  1.00  0.00           N  
HETATM   42  C22 UNL     1     -11.328  -1.724   2.344  1.00  0.00           C  
HETATM   43  C23 UNL     1     -12.422  -1.001   2.818  1.00  0.00           C  
HETATM   44  N5  UNL     1     -13.538  -1.642   3.394  1.00  0.00           N  
HETATM   45  N6  UNL     1     -12.390   0.343   2.673  1.00  0.00           N  
HETATM   46  C24 UNL     1     -11.321   0.973   2.088  1.00  0.00           C  
HETATM   47  N7  UNL     1     -10.296   0.247   1.640  1.00  0.00           N  
HETATM   48  C25 UNL     1     -10.275  -1.072   1.747  1.00  0.00           C  
HETATM   49  C26 UNL     1      -8.627  -0.867  -0.676  1.00  0.00           C  
HETATM   50  O14 UNL     1      -8.574  -1.613  -1.814  1.00  0.00           O  
HETATM   51  C27 UNL     1      -7.758   0.389  -0.700  1.00  0.00           C  
HETATM   52  O15 UNL     1      -8.493   1.524  -0.461  1.00  0.00           O  
HETATM   53  P3  UNL     1      -8.911   2.237  -1.931  1.00  0.00           P  
HETATM   54  O16 UNL     1      -9.235   3.697  -1.760  1.00  0.00           O  
HETATM   55  O17 UNL     1      -7.686   2.032  -3.069  1.00  0.00           O  
HETATM   56  O18 UNL     1     -10.308   1.449  -2.561  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.155   0.769   3.655  1.00  0.00           H  
HETATM   58  H2  UNL     1      12.731  -0.946   3.826  1.00  0.00           H  
HETATM   59  H3  UNL     1      11.396  -0.557   2.741  1.00  0.00           H  
HETATM   60  H4  UNL     1      13.409   1.249   1.940  1.00  0.00           H  
HETATM   61  H5  UNL     1      14.400  -0.185   2.489  1.00  0.00           H  
HETATM   62  H6  UNL     1      13.281  -1.572   0.711  1.00  0.00           H  
HETATM   63  H7  UNL     1      14.137  -0.099   0.106  1.00  0.00           H  
HETATM   64  H8  UNL     1      12.336  -0.221  -1.227  1.00  0.00           H  
HETATM   65  H9  UNL     1      11.088   1.710   0.243  1.00  0.00           H  
HETATM   66  H10 UNL     1      10.366  -0.812   1.015  1.00  0.00           H  
HETATM   67  H11 UNL     1      10.825  -1.776  -0.434  1.00  0.00           H  
HETATM   68  H12 UNL     1       8.974   2.011  -4.008  1.00  0.00           H  
HETATM   69  H13 UNL     1       8.829   2.349  -2.219  1.00  0.00           H  
HETATM   70  H14 UNL     1       7.761  -0.088  -2.274  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.393   0.311  -3.980  1.00  0.00           H  
HETATM   72  H16 UNL     1       4.780   3.074  -1.397  1.00  0.00           H  
HETATM   73  H17 UNL     1       3.941  -0.370  -2.568  1.00  0.00           H  
HETATM   74  H18 UNL     1       5.584  -0.876  -2.249  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.609  -0.795  -0.019  1.00  0.00           H  
HETATM   76  H20 UNL     1       4.215   0.316   0.242  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.640  -3.355  -1.187  1.00  0.00           H  
HETATM   78  H22 UNL     1       1.178  -0.320  -1.557  1.00  0.00           H  
HETATM   79  H23 UNL     1       2.459   1.652  -0.210  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.625   1.805  -0.862  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.645   1.705   0.446  1.00  0.00           H  
HETATM   82  H26 UNL     1       1.036   2.144   0.862  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.550   0.945   2.197  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.834  -0.865   2.124  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.242  -0.212   2.489  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.363  -1.657  -0.240  1.00  0.00           H  
HETATM   87  H31 UNL     1      -1.291  -0.630   0.874  1.00  0.00           H  
HETATM   88  H32 UNL     1      -3.547  -1.407  -2.899  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.755   2.742   0.532  1.00  0.00           H  
HETATM   90  H34 UNL     1      -6.489   1.789   1.638  1.00  0.00           H  
HETATM   91  H35 UNL     1      -5.299   1.704   0.248  1.00  0.00           H  
HETATM   92  H36 UNL     1      -6.002  -0.657  -0.124  1.00  0.00           H  
HETATM   93  H37 UNL     1      -7.522  -2.416   0.292  1.00  0.00           H  
HETATM   94  H38 UNL     1      -9.300  -4.100   1.507  1.00  0.00           H  
HETATM   95  H39 UNL     1     -14.479  -1.503   2.996  1.00  0.00           H  
HETATM   96  H40 UNL     1     -13.449  -2.253   4.210  1.00  0.00           H  
HETATM   97  H41 UNL     1     -11.398   2.050   2.012  1.00  0.00           H  
HETATM   98  H42 UNL     1      -9.690  -0.538  -0.512  1.00  0.00           H  
HETATM   99  H43 UNL     1      -7.655  -1.792  -2.081  1.00  0.00           H  
HETATM  100  H44 UNL     1      -7.329   0.422  -1.712  1.00  0.00           H  
HETATM  101  H45 UNL     1      -7.892   1.258  -3.676  1.00  0.00           H  
HETATM  102  H46 UNL     1     -10.028   0.695  -3.139  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5    6   64
CONECT    5   65
CONECT    6    7   66   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   77
CONECT   20   21   22   78
CONECT   21   79
CONECT   22   23   24   25
CONECT   23   80   81   82
CONECT   24   83   84   85
CONECT   25   26   86   87
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   89
CONECT   34   35
CONECT   35   36   90   91
CONECT   36   37   51   92
CONECT   37   38
CONECT   38   39   49   93
CONECT   39   40   48
CONECT   40   41   41   94
CONECT   41   42
CONECT   42   43   43   48
CONECT   43   44   45
CONECT   44   95   96
CONECT   45   46   46
CONECT   46   47   97
CONECT   47   48   48
CONECT   49   50   51   98
CONECT   50   99
CONECT   51   52  100
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  101
CONECT   56  102
END

HMDB0062262
     RDKit          3D
3S-hydroxy-hexanoyl-CoA
102104  0  0  0  0  0  0  0  0999 V2000
   12.3451   -0.1954    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799    0.1032    2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2189   -0.4329    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326    0.0261   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9106    1.4020   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -0.7309   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    0.0468   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394    0.4083   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173    0.4158   -2.5687 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    1.6234   -3.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    0.7488   -2.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.6027   -2.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.2292   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    2.3557   -2.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.0622   -1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -0.3713   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6202   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -1.5301   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.7176   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.2320   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5478    0.8759   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.0387    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.5839    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.0373    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.5985    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.0721   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.3182   -1.1382 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4380    0.8792   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.5907   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -0.7131    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.7481    1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6351    0.8508    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.0451    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.3729    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165    1.1403    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928    0.0708    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4279   -0.6653    1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1579   -1.5972    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3475   -1.9698    1.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8239   -3.1545    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0332   -3.0110    2.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3281   -1.7245    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4219   -1.0011    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5384   -1.6419    3.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3897    0.3428    2.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3213    0.9729    2.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2960    0.2472    1.6401 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2748   -1.0720    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272   -0.8667   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5735   -1.6131   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7579    0.3885   -0.6996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4930    1.5238   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9114    2.2372   -1.9310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.2346    3.6967   -1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861    2.0324   -3.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3079    1.4492   -2.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    0.7693    3.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308   -0.9456    3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957   -0.5571    2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    1.2490    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4004   -0.1849    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811   -1.5722    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371   -0.0987    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3365   -0.2213   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    1.7099    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -0.8123    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252   -1.7757   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741    2.0111   -4.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286    2.3485   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -0.0884   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.3107   -3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    3.0735   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.3699   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.8756   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -0.7945   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.3164    0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -3.3555   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.3202   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.6525   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.8048   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.7047    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    2.1439    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9451    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -0.8650    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.2120    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.6570   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.6303    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.4075   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    2.7416    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.7890    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.7045    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0024   -0.6567   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -2.4160    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000   -4.0997    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4787   -1.5032    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4495   -2.2528    4.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3984    2.0496    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -0.5382   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553   -1.7922   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3294    0.4219   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916    1.2577   -3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    0.6951   -3.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 38 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 51 36  1  0
 48 39  1  0
 48 42  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  6 66  1  0
  6 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 19 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 29 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  6
 40 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  6
 55101  1  0
 56102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆N₇O₁₈P₃S

Average Molecular Weight

881.68

Monoisotopic Molecular Weight

881.183289837

IUPAC Name

(2R)-4-({[({[(2R,3R,5R)-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-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20?,21-,22-,26+/m0/s1

InChI Key

VAAHKRMGOFIORX-HQMSTBIRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Secondary alcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:82576 )

Ontology

Not Available

Not Available

Not Available

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	3.71 g/l	ALOGPS
LogP	-0.28	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.21	ALOGPS
logP	-4.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	193.2 m³·mol⁻¹	ChemAxon
Polarizability	78.96 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]-	257.697	30932474
DeepCCS	[M+Na]+	232.409	30932474
AllCCS	[M+H]+	262.9	32859911
AllCCS	[M+H-H2O]+	263.4	32859911
AllCCS	[M+NH4]+	262.3	32859911
AllCCS	[M+Na]+	262.2	32859911
AllCCS	[M-H]-	262.0	32859911
AllCCS	[M+Na-2H]-	266.5	32859911
AllCCS	[M+HCOO]-	271.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3S-hydroxy-hexanoyl-CoA	[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	5382.8	Standard polar	33892256
3S-hydroxy-hexanoyl-CoA	[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	4681.0	Standard non polar	33892256
3S-hydroxy-hexanoyl-CoA	[H][C@](O)(CCC)CC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O	6576.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 10V, Positive-QTOF	splash10-01p9-1931000120-979a5dafa98250193573	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 20V, Positive-QTOF	splash10-000l-0921000000-f47b4f03b126542face9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 40V, Positive-QTOF	splash10-000i-1920000000-5b9c56f8fe97b258d9ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 10V, Negative-QTOF	splash10-01q9-5910131460-7153584e4ac77b5d35c6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 20V, Negative-QTOF	splash10-001i-3911120010-d9a3bf81fa0b08cda2ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-385c3fbfef32c8b5e827	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 10V, Positive-QTOF	splash10-03e9-0000000190-3b57a1c41b769d0b0454	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 20V, Positive-QTOF	splash10-06r2-1100000290-ac34f443df9338175e32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 40V, Positive-QTOF	splash10-004i-0029000000-9c0193a31cd69b3a8783	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 10V, Negative-QTOF	splash10-001i-0000000090-be77fa0efb375ec8e7e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 20V, Negative-QTOF	splash10-01dl-7500004960-38957f6679162733e3ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3S-hydroxy-hexanoyl-CoA 40V, Negative-QTOF	splash10-00bd-8101401910-b611ac93fbb434ddc41f	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

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

16061162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3S-hydroxy-hexanoyl-CoA (HMDB0062262)

MOL for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

3D MOL for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

3D SDF for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

3D-SDF for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

PDB for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

3D PDB for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

SMILES for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

INCHI for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

Structure for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

3D Structure for HMDB0062262 (3S-hydroxy-hexanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra