MiMeDB: Showing metabocard for (S)-3-Hydroxybutanoyl-CoA (MMDBc0031722)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:45:49 UTC

Update Date

2022-08-31 18:23:55 UTC

Metabolite ID

MMDBc0031722

Metabolite Identification

Common Name

(S)-3-Hydroxybutanoyl-CoA

Description

(S)-3-hydroxybutanoyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.

Structure

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


  Mrv1652306222023462D          

 60 62  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  1  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  4  0  0  0
 27 15  2  0  0  0  0
 28  5  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 13 33  1  1  0  0  0
 34 15  1  0  0  0  0
 35 16  2  0  0  0  0
 18 36  1  6  0  0  0
 20 37  1  6  0  0  0
 38 23  1  0  0  0  0
 46  9  1  0  0  0  0
 47 10  1  0  0  0  0
 48 14  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  7  1  0  0  0  0
 54 16  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 20 59  1  6  0  0  0
 24 60  1  6  0  0  0
M  END

HMDB0303997
     RDKit          3D
(S)-3-hydroxybutanoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.0109   -0.2597   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071   -1.0096   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0611   -2.1603   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557   -0.1493    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   -0.9229    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -2.1243    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   -0.3075    3.2342 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    1.4296    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    1.7460    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    1.0554    2.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    0.5532    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.0739    2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    0.5838    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.3046    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.6152    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.0923    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.1978   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -0.6153    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9202   -1.9426    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.0205    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.0624   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.4881    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.7038    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.1125    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.9227    1.2296 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8161    0.0134    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.3568    2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.3045   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.0099   -1.0784 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1704    0.1323   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4636   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.2811   -1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.9716   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362   -1.1574   -2.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9055   -1.8279   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0092   -1.0360   -1.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7227   -1.3479   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516   -2.3130    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3735   -2.2528    1.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2426   -1.2564    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3449   -0.7975    2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7696   -1.3813    3.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0101    0.2433    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    0.7936    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5184    0.3322   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074   -0.7048    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    0.3726   -1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3946    1.3334   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603    0.2274   -2.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1984    0.2993   -3.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757    1.4963   -4.6211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3810    0.9393   -5.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    2.4744   -4.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    2.5187   -4.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1743    0.4855   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743    0.2810   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823   -0.9531   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8153   -1.2982   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -2.8061   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    0.0380   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    0.7901    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    1.8219    4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145    1.9518    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    2.8734    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    1.5306    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.0479    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199    1.1827    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.4440    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    1.4381   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    2.3050    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.6311   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.6143    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.4649    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.8014   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.9948   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.1279   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    1.9001    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.0070    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    1.6661    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.6035    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.7594    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.3672    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.4983    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -0.3923   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.9537   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -1.7101   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -1.1188   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6133   -2.9862    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2933   -2.2810    3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5714   -0.9299    4.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1241    1.6300    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8937    0.5235   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    2.2150   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    0.9963   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9341    3.2235   -5.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    3.1293   -4.7706 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  1
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  6
 53 95  1  0
 54 96  1  0
M  END


  Mrv1652306222023462D          

 60 62  0  0  1  0            999 V2000
    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    8.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133   12.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3874    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5711    8.2834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1409   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6931    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    8.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3248    8.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   14.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4468    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6069    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4643    7.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   13.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6973    8.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   14.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   15.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3312    9.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4353   10.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2701   10.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   14.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   14.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    9.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1725    8.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1533    7.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   13.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2882    7.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  1  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  4  0  0  0
 27 15  2  0  0  0  0
 28  5  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 13 33  1  1  0  0  0
 34 15  1  0  0  0  0
 35 16  2  0  0  0  0
 18 36  1  6  0  0  0
 20 37  1  6  0  0  0
 38 23  1  0  0  0  0
 46  9  1  0  0  0  0
 47 10  1  0  0  0  0
 48 14  1  0  0  0  0
 48 24  1  0  0  0  0
 19 49  1  1  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
 51 41  2  0  0  0  0
 51 49  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  2  0  0  0  0
 52 46  1  0  0  0  0
 52 50  1  0  0  0  0
 53 44  1  0  0  0  0
 53 45  2  0  0  0  0
 53 47  1  0  0  0  0
 53 50  1  0  0  0  0
 54  7  1  0  0  0  0
 54 16  1  0  0  0  0
 13 55  1  1  0  0  0
 14 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 20 59  1  6  0  0  0
 24 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031722

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-VKBDFPRVSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.20920472247074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-6.04527939814796

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.0284

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxybutanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303997
     RDKit          3D
(S)-3-hydroxybutanoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.0109   -0.2597   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071   -1.0096   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0611   -2.1603   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557   -0.1493    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   -0.9229    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -2.1243    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   -0.3075    3.2342 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    1.4296    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    1.7460    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    1.0554    2.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    0.5532    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.0739    2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    0.5838    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.3046    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.6152    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.0923    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.1978   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -0.6153    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9202   -1.9426    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.0205    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.0624   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.4881    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.7038    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.1125    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.9227    1.2296 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8161    0.0134    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.3568    2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.3045   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.0099   -1.0784 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1704    0.1323   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4636   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.2811   -1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.9716   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362   -1.1574   -2.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9055   -1.8279   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0092   -1.0360   -1.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7227   -1.3479   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516   -2.3130    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3735   -2.2528    1.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2426   -1.2564    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3449   -0.7975    2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7696   -1.3813    3.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0101    0.2433    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    0.7936    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5184    0.3322   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074   -0.7048    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    0.3726   -1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3946    1.3334   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603    0.2274   -2.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1984    0.2993   -3.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757    1.4963   -4.6211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3810    0.9393   -5.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    2.4744   -4.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    2.5187   -4.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1743    0.4855   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743    0.2810   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823   -0.9531   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8153   -1.2982   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -2.8061   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    0.0380   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    0.7901    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    1.8219    4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145    1.9518    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    2.8734    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    1.5306    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.0479    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199    1.1827    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.4440    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    1.4381   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    2.3050    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.6311   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.6143    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.4649    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.8014   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.9948   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.1279   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    1.9001    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.0070    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    1.6661    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.6035    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.7594    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.3672    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.4983    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -0.3923   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.9537   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -1.7101   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -1.1188   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6133   -2.9862    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2933   -2.2810    3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5714   -0.9299    4.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1241    1.6300    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8937    0.5235   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    2.2150   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    0.9963   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9341    3.2235   -5.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    3.1293   -4.7706 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  1
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  6
 53 95  1  0
 54 96  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -23.533  11.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       1.606  24.702   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   54  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   55  H   UNK     0       1.606  27.782   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    5   15                                                       
CONECT    5    4   28                                                       
CONECT    6    7   27                                                       
CONECT    7    6   54                                                       
CONECT    8   13   16                                                       
CONECT    9   14   46                                                       
CONECT   10   25   47                                                       
CONECT   11   29   30                                                       
CONECT   12   31   32                                                       
CONECT   13    1    8   33   55                                             
CONECT   14    9   19   48   56                                             
CONECT   15    4   27   34                                                  
CONECT   16    8   35   54                                                  
CONECT   17   21   22   31                                                  
CONECT   18   19   24   36   57                                             
CONECT   19   14   18   49   58                                             
CONECT   20   23   25   37   59                                             
CONECT   21   17   26   29                                                  
CONECT   22   17   30   32                                                  
CONECT   23   20   28   38                                                  
CONECT   24   18   32   48   60                                             
CONECT   25    2    3   10   20                                             
CONECT   26   21                                                            
CONECT   27    6   15                                                       
CONECT   28    5   23                                                       
CONECT   29   11   21                                                       
CONECT   30   11   22                                                       
CONECT   31   12   17                                                       
CONECT   32   12   22   24                                                  
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   23                                                            
CONECT   39   51                                                            
CONECT   40   51                                                            
CONECT   41   51                                                            
CONECT   42   52                                                            
CONECT   43   52                                                            
CONECT   44   53                                                            
CONECT   45   53                                                            
CONECT   46    9   52                                                       
CONECT   47   10   53                                                       
CONECT   48   14   24                                                       
CONECT   49   19   51                                                       
CONECT   50   52   53                                                       
CONECT   51   39   40   41   49                                             
CONECT   52   42   43   46   50                                             
CONECT   53   44   45   47   50                                             
CONECT   54    7   16                                                       
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   24                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0303997
HETATM    1  C1  UNL     1      13.011  -0.260  -1.854  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.807  -1.010  -0.565  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.061  -2.160  -0.792  1.00  0.00           O  
HETATM    4  C3  UNL     1      12.056  -0.149   0.456  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.877  -0.923   1.703  1.00  0.00           C  
HETATM    6  O2  UNL     1      12.208  -2.124   1.656  1.00  0.00           O  
HETATM    7  S1  UNL     1      11.251  -0.307   3.234  1.00  0.00           S  
HETATM    8  C5  UNL     1      10.879   1.430   3.162  1.00  0.00           C  
HETATM    9  C6  UNL     1       9.704   1.746   2.299  1.00  0.00           C  
HETATM   10  N1  UNL     1       8.560   1.055   2.812  1.00  0.00           N  
HETATM   11  C7  UNL     1       7.588   0.553   2.181  1.00  0.00           C  
HETATM   12  O3  UNL     1       6.587  -0.074   2.920  1.00  0.00           O  
HETATM   13  C8  UNL     1       7.438   0.584   0.713  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.119   1.305   0.405  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.994   0.615   0.992  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.091   0.092   0.249  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.209   0.198  -1.128  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.936  -0.615   0.845  1.00  0.00           C  
HETATM   19  O5  UNL     1       2.920  -1.943   0.380  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.643   0.020   0.400  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.561  -0.062  -1.108  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.622   1.488   0.763  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.443  -0.704   0.987  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.749  -0.113   0.573  1.00  0.00           O  
HETATM   25  P1  UNL     1      -2.073  -0.923   1.230  1.00  0.00           P  
HETATM   26  O7  UNL     1      -2.816   0.013   2.153  1.00  0.00           O  
HETATM   27  O8  UNL     1      -1.629  -2.357   2.001  1.00  0.00           O  
HETATM   28  O9  UNL     1      -3.138  -1.304  -0.039  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.354  -0.010  -1.078  1.00  0.00           P  
HETATM   30  O10 UNL     1      -2.170   0.132  -2.036  1.00  0.00           O  
HETATM   31  O11 UNL     1      -3.510   1.464  -0.275  1.00  0.00           O  
HETATM   32  O12 UNL     1      -4.769  -0.281  -1.976  1.00  0.00           O  
HETATM   33  C16 UNL     1      -5.717  -0.972  -1.203  1.00  0.00           C  
HETATM   34  C17 UNL     1      -6.936  -1.157  -2.106  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.905  -1.828  -1.410  1.00  0.00           O  
HETATM   36  C18 UNL     1      -9.009  -1.036  -1.231  1.00  0.00           C  
HETATM   37  N3  UNL     1      -9.723  -1.348  -0.019  1.00  0.00           N  
HETATM   38  C19 UNL     1      -9.452  -2.313   0.883  1.00  0.00           C  
HETATM   39  N4  UNL     1     -10.373  -2.253   1.867  1.00  0.00           N  
HETATM   40  C20 UNL     1     -11.243  -1.256   1.615  1.00  0.00           C  
HETATM   41  C21 UNL     1     -12.345  -0.797   2.306  1.00  0.00           C  
HETATM   42  N5  UNL     1     -12.770  -1.381   3.529  1.00  0.00           N  
HETATM   43  N6  UNL     1     -13.010   0.243   1.762  1.00  0.00           N  
HETATM   44  C22 UNL     1     -12.596   0.794   0.594  1.00  0.00           C  
HETATM   45  N7  UNL     1     -11.518   0.332  -0.066  1.00  0.00           N  
HETATM   46  C23 UNL     1     -10.807  -0.705   0.421  1.00  0.00           C  
HETATM   47  C24 UNL     1      -8.447   0.373  -1.233  1.00  0.00           C  
HETATM   48  O14 UNL     1      -9.395   1.333  -1.477  1.00  0.00           O  
HETATM   49  C25 UNL     1      -7.460   0.227  -2.406  1.00  0.00           C  
HETATM   50  O15 UNL     1      -8.198   0.299  -3.555  1.00  0.00           O  
HETATM   51  P3  UNL     1      -7.776   1.496  -4.621  1.00  0.00           P  
HETATM   52  O16 UNL     1      -7.381   0.939  -5.992  1.00  0.00           O  
HETATM   53  O17 UNL     1      -9.134   2.474  -4.895  1.00  0.00           O  
HETATM   54  O18 UNL     1      -6.554   2.519  -4.033  1.00  0.00           O  
HETATM   55  H1  UNL     1      12.174   0.485  -1.986  1.00  0.00           H  
HETATM   56  H2  UNL     1      13.974   0.281  -1.898  1.00  0.00           H  
HETATM   57  H3  UNL     1      12.982  -0.953  -2.718  1.00  0.00           H  
HETATM   58  H4  UNL     1      13.815  -1.298  -0.181  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.553  -2.806  -1.356  1.00  0.00           H  
HETATM   60  H6  UNL     1      11.062   0.038  -0.038  1.00  0.00           H  
HETATM   61  H7  UNL     1      12.604   0.790   0.579  1.00  0.00           H  
HETATM   62  H8  UNL     1      10.655   1.822   4.194  1.00  0.00           H  
HETATM   63  H9  UNL     1      11.815   1.952   2.787  1.00  0.00           H  
HETATM   64  H10 UNL     1       9.529   2.873   2.383  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.919   1.531   1.242  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.369  -1.048   2.660  1.00  0.00           H  
HETATM   67  H13 UNL     1       8.220   1.183   0.229  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.423  -0.444   0.285  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.986   1.438  -0.696  1.00  0.00           H  
HETATM   70  H16 UNL     1       6.216   2.305   0.888  1.00  0.00           H  
HETATM   71  H17 UNL     1       4.417  -0.631  -1.689  1.00  0.00           H  
HETATM   72  H18 UNL     1       3.054  -0.614   1.942  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.411  -2.465   1.037  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.004   0.801  -1.620  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.050  -0.995  -1.479  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.503  -0.128  -1.460  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.653   1.900   0.592  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.920   2.007   0.075  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.374   1.666   1.832  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.480  -0.603   2.088  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.420  -1.759   0.726  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.913  -2.367   2.965  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.347   1.498   0.266  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.988  -0.392  -0.296  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.262  -1.954  -0.951  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.601  -1.710  -2.979  1.00  0.00           H  
HETATM   87  H33 UNL     1      -9.652  -1.119  -2.133  1.00  0.00           H  
HETATM   88  H34 UNL     1      -8.613  -2.986   0.765  1.00  0.00           H  
HETATM   89  H35 UNL     1     -13.293  -2.281   3.535  1.00  0.00           H  
HETATM   90  H36 UNL     1     -12.571  -0.930   4.443  1.00  0.00           H  
HETATM   91  H37 UNL     1     -13.124   1.630   0.149  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.894   0.523  -0.286  1.00  0.00           H  
HETATM   93  H39 UNL     1      -8.988   2.215  -1.261  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.681   0.996  -2.347  1.00  0.00           H  
HETATM   95  H41 UNL     1      -8.934   3.224  -5.510  1.00  0.00           H  
HETATM   96  H42 UNL     1      -6.330   3.129  -4.771  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59
CONECT    4    5   60   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   16
CONECT   16   17   18
CONECT   17   71
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   22   23
CONECT   21   74   75   76
CONECT   22   77   78   79
CONECT   23   24   80   81
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   82
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   83
CONECT   32   33
CONECT   33   34   84   85
CONECT   34   35   49   86
CONECT   35   36
CONECT   36   37   47   87
CONECT   37   38   46
CONECT   38   39   39   88
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   89   90
CONECT   43   44   44
CONECT   44   45   91
CONECT   45   46   46
CONECT   47   48   49   92
CONECT   48   93
CONECT   49   50   94
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   95
CONECT   54   96
END

HMDB0303997
     RDKit          3D
(S)-3-hydroxybutanoyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.0109   -0.2597   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071   -1.0096   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0611   -2.1603   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557   -0.1493    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   -0.9229    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -2.1243    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   -0.3075    3.2342 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    1.4296    3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    1.7460    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    1.0554    2.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    0.5532    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -0.0739    2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    0.5838    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.3046    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.6152    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.0923    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.1978   -1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -0.6153    0.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9202   -1.9426    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.0205    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -0.0624   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.4881    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.7038    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.1125    0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.9227    1.2296 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8161    0.0134    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.3568    2.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.3045   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.0099   -1.0784 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1704    0.1323   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.4636   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -0.2811   -1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.9716   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362   -1.1574   -2.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9055   -1.8279   -1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0092   -1.0360   -1.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7227   -1.3479   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516   -2.3130    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3735   -2.2528    1.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2426   -1.2564    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3449   -0.7975    2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7696   -1.3813    3.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0101    0.2433    1.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5961    0.7936    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5184    0.3322   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074   -0.7048    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472    0.3726   -1.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3946    1.3334   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4603    0.2274   -2.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1984    0.2993   -3.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757    1.4963   -4.6211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3810    0.9393   -5.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    2.4744   -4.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    2.5187   -4.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1743    0.4855   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743    0.2810   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823   -0.9531   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8153   -1.2982   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   -2.8061   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616    0.0380   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    0.7901    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    1.8219    4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145    1.9518    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    2.8734    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    1.5306    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.0479    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199    1.1827    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -0.4440    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    1.4381   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    2.3050    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.6311   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.6143    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.4649    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.8014   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.9948   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.1279   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    1.9001    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.0070    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    1.6661    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.6035    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.7594    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.3672    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.4983    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879   -0.3923   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -1.9537   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6011   -1.7101   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -1.1188   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6133   -2.9862    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2933   -2.2810    3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5714   -0.9299    4.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1241    1.6300    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8937    0.5235   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9876    2.2150   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812    0.9963   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9341    3.2235   -5.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301    3.1293   -4.7706 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 17 71  1  0
 18 72  1  1
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  1
 48 93  1  0
 49 94  1  6
 53 95  1  0
 54 96  1  0
M  END

Synonyms

Value	Source
(3S)-3-Hydroxybutanoyl-CoA	ChEBI
(S)-3-Hydroxybutyroyl-CoA	ChEBI
(S)-3-Hydroxybutyryl-CoA	ChEBI
L(+)-3-Hydroxybutyroyl-CoA	ChEBI
L(+)-beta-Hydroxybutyroyl-CoA	ChEBI
L-3-Hydroxybutanoyl-CoA	ChEBI
L(+)-b-Hydroxybutyroyl-CoA	Generator
L(+)-Β-hydroxybutyroyl-CoA	Generator

Molecular Formula

C₂₅H₄₂N₇O₁₈P₃S

Average Mass

853.623

Monoisotopic Mass

853.151987801

IUPAC Name

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

Traditional Name

(S)-3-hydroxybutanoyl-coa

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(O)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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1

InChI Key

QHHKKMYHDBRONY-VKBDFPRVSA-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
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-hydroxybutanoyl-CoA (CHEBI:15453 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.13 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.03 m³·mol⁻¹	ChemAxon
Polarizability	77.21 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038778	(S)-3-Hydroxybutanoyl-CoA	(S)-3-hydroxybutanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880
MMDBr0039008	(S)-3-Hydroxybutanoyl-CoA	(S)-3-hydroxybutanoic acid	Thioesterase 1/protease 1/lysophospholipase L1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	121	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; River trout ; Human supragingival plaque	Unknown
Bacteria/Eubacteria	Actinobacteria	2	Human
Bacteria/Eubacteria	Firmicutes	5	Human feces; Goat feces; Sheep feces; Human
Bacteria/Eubacteria	Deinococcus-thermus	1
Bacteria	Proteobacteria	4	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; River trout ; Human supragingival plaque	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0303997

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030161

KNApSAcK ID

Not Available

Chemspider ID

7822010

KEGG Compound ID

C01144

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15453

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (S)-3-Hydroxybutanoyl-CoA (MMDBc0031722)

MOL for #<Metabolite:0x00007f92348b9a20>

3D MOL for #<Metabolite:0x00007f92348b9a20>

3D SDF for #<Metabolite:0x00007f92348b9a20>

3D-SDF for #<Metabolite:0x00007f92348b9a20>

PDB for #<Metabolite:0x00007f92348b9a20>

3D PDB for #<Metabolite:0x00007f92348b9a20>

SMILES for #<Metabolite:0x00007f92348b9a20>

INCHI for #<Metabolite:0x00007f92348b9a20>

Structure for #<Metabolite:0x00007f92348b9a20>

3D Structure for #<Metabolite:0x00007f92348b9a20>