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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:17:35 UTC

Update Date

2021-09-24 06:17:35 UTC

HMDB ID

HMDB0303997

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-3-hydroxybutanoyl-CoA

Description

3-Hydroxybutyryl-CoA, also known as L-3-hydroxybutanoyl-CoA, belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Thus, 3-hydroxybutyryl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxybutyryl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

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>
HMDB0303997

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₂₅H₄₂N₇O₁₈P₃S

Average Molecular Weight

853.623

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303997)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	257.055	32859911
AllCCS	[M+H-H2O]+	257.494	32859911
AllCCS	[M+Na]+	256.457	32859911
AllCCS	[M+NH4]+	256.598	32859911
AllCCS	[M-H]-	255.874	32859911
AllCCS	[M+Na-2H]-	260.067	32859911
AllCCS	[M+HCOO]-	264.72	32859911
DeepCCS	[M-2H]-	239.165	30932474
DeepCCS	[M+Na]+	213.762	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6101 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	714.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	372.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	377.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	860.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	207.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	667.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	532.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	555.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 10V, Positive-QTOF	splash10-000i-0931000130-23f3e172cccb46516046	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 20V, Positive-QTOF	splash10-01p9-1912000000-399c515245dec6a2cc71	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 40V, Positive-QTOF	splash10-01p9-1920000000-8fe1c131ac5ed900f9ee	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 10V, Negative-QTOF	splash10-053r-9720051570-ac103b1d89e177e590b3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 20V, Negative-QTOF	splash10-001i-5910120010-ac00f635f518b7677a1e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 40V, Negative-QTOF	splash10-057i-6900100000-5fd723fafb9eda8bd257	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 10V, Positive-QTOF	splash10-0udi-0000000190-d4aa33b196af72ac06cb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 20V, Positive-QTOF	splash10-0f80-1301102790-5031f947450e97f8dc8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 40V, Positive-QTOF	splash10-0002-0039000000-2c32496eb9d5b677d278	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 10V, Negative-QTOF	splash10-0udi-0000000190-8fba08e29a0129c20131	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 20V, Negative-QTOF	splash10-00gu-9500106840-70232b0f4b23ef5ffa0f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-hydroxybutanoyl-CoA 40V, Negative-QTOF	splash10-0fms-9000422600-94c159b363bfe9e117f6	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

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

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

Not Available

Showing metabocard for (S)-3-hydroxybutanoyl-CoA (HMDB0303997)

MOL for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

3D MOL for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

3D SDF for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

3D-SDF for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

PDB for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

3D PDB for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

SMILES for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

INCHI for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

Structure for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

3D Structure for HMDB0303997 ((S)-3-hydroxybutanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra