MiMeDB: Showing metabocard for (S)-3-Hydroxyoctanoyl-CoA (MMDBc0048046)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:46:53 UTC

Update Date

2024-04-30 20:35:24 UTC

Metabolite ID

MMDBc0048046

Metabolite Identification

Common Name

(S)-3-Hydroxyoctanoyl-CoA

Description

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

Structure

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


  Mrv1652303062020172D          

 60 62  0  0  1  0            999 V2000
   26.6231   -6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -6.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -7.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -5.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9496   -6.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -7.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1344   -9.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8852   -9.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4992   -8.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5099   -8.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5527   -8.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1272  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8409  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   -7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630  -10.3845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   -9.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8669  -10.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -7.5463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   -8.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0014   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -7.5742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646   -8.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251   -8.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -8.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -7.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392   -8.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -8.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848   -7.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -7.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1305   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8475   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6447   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -8.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   -7.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -7.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -8.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -8.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -7.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2177   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -7.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -8.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 50  2  0  0  0  0
 49 50  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
M  END

HMDB0003940
     RDKit          3D
(S)-Hydroxyoctanoyl-CoA
108110  0  0  0  0  0  0  0  0999 V2000
   15.8224   -1.5161   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6084   -0.8759   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0020   -0.4980   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9270    0.1579   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -0.7467   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.1330    0.6597 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5811   -1.0435    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    1.1933    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    1.7409    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    1.0402    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    3.2993    0.7617 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    3.8130    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.2528    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    1.8590    1.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4130    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.3535    1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    0.0021    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -0.7352    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.6587    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.3925    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    1.4828    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2820    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0417    1.5613    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.6564    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.0620    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.0880    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.7412   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.4737   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.3166   -1.2744 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4703    1.5399   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.2980   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.0944   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -0.8489    0.4120 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8445   -1.2026    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    0.8101    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.7608    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907   -1.1137   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -1.7601   -1.0647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475   -1.9057   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1090   -2.1041   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1385   -1.4410    0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4515   -1.6900    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1430   -0.9251    0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3100   -0.1838    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4859    0.7486    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7761    1.1028    3.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3443    1.2974    3.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1232    0.9641    2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9603    0.0489    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -0.5255    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1339   -1.6471   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2152   -0.8834   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -0.9702   -2.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7832    0.3658   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3306   -3.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7459    2.7101   -3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    0.6781   -4.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    1.5652   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5089   -2.4294   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2217   -0.8220   -3.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5726   -1.7578   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2858    0.0206   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7635   -1.6050   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4019   -1.4034   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8928    0.1875   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3710    0.3755    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6406    1.1182   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.9609   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -1.7034    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552   -0.0216    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659   -1.0293   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.1162   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.9245    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    3.7037    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    4.9384    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    3.5505    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    3.8106    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1598    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.3739    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -0.4955    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4673    3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -1.8540    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.5391    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0519   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.8479   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -2.1827    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.7418    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -2.5208    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.9438    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.8090    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.1315    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -1.5395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.1401   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5404   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    1.1331    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8737   -0.0676   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0479   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010   -2.7568   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3295   -3.2051   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9292   -2.3730   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4539    1.5835    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0916    0.9032    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2264    1.4386    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -2.5700   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4487   -1.0662   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3862   -1.2047   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0527    0.8715   -5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    2.4209   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 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  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
 53 38  1  0
 50 41  1  0
 50 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  1
  7 71  1  0
  8 72  1  0
  8 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 22 84  1  6
 23 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 31 94  1  0
 35 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  6
 40 99  1  6
 42100  1  0
 46101  1  0
 46102  1  0
 48103  1  0
 51104  1  0
 52105  1  0
 53106  1  6
 57107  1  0
 58108  1  0
M  END


  Mrv1652303062020172D          

 60 62  0  0  1  0            999 V2000
   26.6231   -6.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231   -7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -6.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5068   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -7.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -5.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9496   -6.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5888   -7.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5649   -4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1344   -9.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8852   -9.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4992   -8.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5099   -8.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5527   -8.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1272  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8409  -10.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   -7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   -7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630  -10.3845    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   -9.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8669  -10.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -7.5463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928   -6.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   -8.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0014   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -7.5742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5646   -8.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251   -8.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -8.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -7.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392   -8.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680   -8.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9848   -7.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4136   -7.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1305   -8.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8475   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6447   -8.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -8.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   -7.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -7.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8341   -8.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -8.0006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632   -7.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -7.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2177   -8.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -7.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -8.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -6.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 50  2  0  0  0  0
 49 50  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048046

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CCCCC)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22?,23-,24-,28+/m0/s1

> <INCHI_KEY>
ATVGTMKWKDUCMS-FZQVHTIWSA-N

> <FORMULA>
C29H50N7O18P3S

> <MOLECULAR_WEIGHT>
909.73

> <EXACT_MASS>
909.214588057

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73163454487027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-4.189051008147961

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
201.35540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003940
     RDKit          3D
(S)-Hydroxyoctanoyl-CoA
108110  0  0  0  0  0  0  0  0999 V2000
   15.8224   -1.5161   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6084   -0.8759   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0020   -0.4980   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9270    0.1579   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -0.7467   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.1330    0.6597 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5811   -1.0435    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    1.1933    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    1.7409    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    1.0402    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    3.2993    0.7617 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    3.8130    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.2528    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    1.8590    1.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4130    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.3535    1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    0.0021    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -0.7352    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.6587    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.3925    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    1.4828    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2820    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0417    1.5613    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.6564    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.0620    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.0880    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.7412   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.4737   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.3166   -1.2744 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4703    1.5399   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.2980   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.0944   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -0.8489    0.4120 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8445   -1.2026    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    0.8101    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.7608    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907   -1.1137   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -1.7601   -1.0647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475   -1.9057   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1090   -2.1041   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1385   -1.4410    0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4515   -1.6900    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1430   -0.9251    0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3100   -0.1838    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4859    0.7486    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7761    1.1028    3.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3443    1.2974    3.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1232    0.9641    2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9603    0.0489    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -0.5255    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1339   -1.6471   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2152   -0.8834   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -0.9702   -2.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7832    0.3658   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3306   -3.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7459    2.7101   -3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    0.6781   -4.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    1.5652   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5089   -2.4294   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2217   -0.8220   -3.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5726   -1.7578   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2858    0.0206   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7635   -1.6050   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4019   -1.4034   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8928    0.1875   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3710    0.3755    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6406    1.1182   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.9609   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -1.7034    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552   -0.0216    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659   -1.0293   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.1162   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.9245    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    3.7037    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    4.9384    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    3.5505    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    3.8106    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1598    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.3739    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -0.4955    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4673    3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -1.8540    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.5391    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0519   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.8479   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -2.1827    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.7418    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -2.5208    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.9438    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.8090    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.1315    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -1.5395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.1401   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5404   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    1.1331    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8737   -0.0676   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0479   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010   -2.7568   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3295   -3.2051   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9292   -2.3730   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4539    1.5835    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0916    0.9032    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2264    1.4386    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -2.5700   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4487   -1.0662   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3862   -1.2047   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0527    0.8715   -5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    2.4209   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0      49.696 -11.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.696 -13.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.454 -10.568   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      53.213 -11.583   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      53.213 -13.613   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      51.454 -14.628   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      47.766 -10.956   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      46.573 -12.598   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      47.766 -14.240   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      51.454  -8.799   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      46.918 -18.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.586 -18.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.865 -16.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      45.752 -15.543   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      47.698 -16.659   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      46.904 -20.011   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      44.503 -20.011   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      43.850 -14.895   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.658 -14.895   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      42.491 -19.384   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      42.491 -17.738   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      40.818 -19.959   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.760 -21.240   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      39.933 -14.086   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      39.933 -12.440   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      38.156 -14.948   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.203 -15.942   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      36.431 -14.139   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      36.431 -12.492   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.654 -15.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.700 -15.994   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.971 -14.173   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.299 -14.951   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      22.638 -14.189   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      23.967 -14.967   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.305 -14.205   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.634 -14.984   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      27.972 -14.222   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      29.301 -15.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.639 -14.238   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.977 -15.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.315 -14.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.084 -16.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.937 -16.103   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.291 -16.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.710 -13.076   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      29.596 -13.076   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      23.957 -16.507   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      18.632 -14.934   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      17.478 -14.259   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.140 -15.021   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.811 -14.244   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.473 -15.006   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.144 -14.229   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.806 -14.991   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.477 -14.214   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.139 -14.976   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.485 -12.922   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      13.720 -13.059   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0      15.808 -13.059   0.000  0.00  0.00           H+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   50                                                       
CONECT   50   51   58   49                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59   60                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   50                                                            
CONECT   59   52                                                            
CONECT   60   52                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0003940
HETATM    1  C1  UNL     1      15.822  -1.516  -3.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.608  -0.876  -2.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.002  -0.498  -1.127  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.927   0.158  -0.317  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.738  -0.747  -0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.655  -0.133   0.660  1.00  0.00           C  
HETATM    7  O1  UNL     1      10.581  -1.044   0.752  1.00  0.00           O  
HETATM    8  C7  UNL     1      11.185   1.193   0.138  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.106   1.741   1.057  1.00  0.00           C  
HETATM   10  O2  UNL     1       9.806   1.040   1.997  1.00  0.00           O  
HETATM   11  S1  UNL     1       9.355   3.299   0.762  1.00  0.00           S  
HETATM   12  C9  UNL     1       8.096   3.813   1.871  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.743   3.253   1.791  1.00  0.00           C  
HETATM   14  N1  UNL     1       6.524   1.859   1.924  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.104   1.413   1.889  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.320   2.353   1.757  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.925   0.002   2.018  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.718  -0.735   2.314  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.589  -0.659   1.485  1.00  0.00           N  
HETATM   20  C14 UNL     1       1.679   0.393   1.336  1.00  0.00           C  
HETATM   21  O4  UNL     1       1.733   1.483   1.967  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.531   0.282   0.373  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.042   1.561   0.244  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.495  -0.656   0.948  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.021  -2.062   1.181  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.975  -0.088   2.285  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.672  -0.741  -0.013  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.283   0.474  -0.221  1.00  0.00           O  
HETATM   29  P1  UNL     1      -3.593   0.317  -1.274  1.00  0.00           P  
HETATM   30  O7  UNL     1      -4.470   1.540  -1.110  1.00  0.00           O  
HETATM   31  O8  UNL     1      -3.001   0.298  -2.850  1.00  0.00           O  
HETATM   32  O9  UNL     1      -4.432  -1.094  -0.871  1.00  0.00           O  
HETATM   33  P2  UNL     1      -5.503  -0.849   0.412  1.00  0.00           P  
HETATM   34  O10 UNL     1      -4.845  -1.203   1.723  1.00  0.00           O  
HETATM   35  O11 UNL     1      -5.860   0.810   0.441  1.00  0.00           O  
HETATM   36  O12 UNL     1      -6.919  -1.761   0.184  1.00  0.00           O  
HETATM   37  C20 UNL     1      -7.691  -1.114  -0.740  1.00  0.00           C  
HETATM   38  C21 UNL     1      -8.998  -1.760  -1.065  1.00  0.00           C  
HETATM   39  O13 UNL     1      -9.847  -1.906  -0.006  1.00  0.00           O  
HETATM   40  C22 UNL     1     -11.109  -2.104  -0.509  1.00  0.00           C  
HETATM   41  N3  UNL     1     -12.139  -1.441   0.274  1.00  0.00           N  
HETATM   42  C23 UNL     1     -13.451  -1.690   0.113  1.00  0.00           C  
HETATM   43  N4  UNL     1     -14.143  -0.925   0.979  1.00  0.00           N  
HETATM   44  C24 UNL     1     -13.310  -0.184   1.701  1.00  0.00           C  
HETATM   45  C25 UNL     1     -13.486   0.749   2.703  1.00  0.00           C  
HETATM   46  N5  UNL     1     -14.776   1.103   3.185  1.00  0.00           N  
HETATM   47  N6  UNL     1     -12.344   1.297   3.195  1.00  0.00           N  
HETATM   48  C26 UNL     1     -11.123   0.964   2.745  1.00  0.00           C  
HETATM   49  N7  UNL     1     -10.960   0.049   1.762  1.00  0.00           N  
HETATM   50  C27 UNL     1     -12.042  -0.525   1.239  1.00  0.00           C  
HETATM   51  C28 UNL     1     -11.134  -1.647  -1.951  1.00  0.00           C  
HETATM   52  O14 UNL     1     -12.215  -0.883  -2.283  1.00  0.00           O  
HETATM   53  C29 UNL     1      -9.804  -0.970  -2.068  1.00  0.00           C  
HETATM   54  O15 UNL     1      -9.783   0.366  -1.894  1.00  0.00           O  
HETATM   55  P3  UNL     1      -9.160   1.331  -3.044  1.00  0.00           P  
HETATM   56  O16 UNL     1      -9.746   2.710  -3.141  1.00  0.00           O  
HETATM   57  O17 UNL     1      -9.193   0.678  -4.621  1.00  0.00           O  
HETATM   58  O18 UNL     1      -7.492   1.565  -2.698  1.00  0.00           O  
HETATM   59  H1  UNL     1      15.509  -2.429  -3.753  1.00  0.00           H  
HETATM   60  H2  UNL     1      16.222  -0.822  -3.926  1.00  0.00           H  
HETATM   61  H3  UNL     1      16.573  -1.758  -2.431  1.00  0.00           H  
HETATM   62  H4  UNL     1      14.286   0.021  -3.106  1.00  0.00           H  
HETATM   63  H5  UNL     1      13.763  -1.605  -2.508  1.00  0.00           H  
HETATM   64  H6  UNL     1      15.402  -1.403  -0.618  1.00  0.00           H  
HETATM   65  H7  UNL     1      15.893   0.188  -1.223  1.00  0.00           H  
HETATM   66  H8  UNL     1      14.371   0.376   0.688  1.00  0.00           H  
HETATM   67  H9  UNL     1      13.641   1.118  -0.796  1.00  0.00           H  
HETATM   68  H10 UNL     1      12.345  -0.961  -1.199  1.00  0.00           H  
HETATM   69  H11 UNL     1      13.102  -1.703   0.241  1.00  0.00           H  
HETATM   70  H12 UNL     1      12.055  -0.022   1.690  1.00  0.00           H  
HETATM   71  H13 UNL     1      10.066  -1.029  -0.094  1.00  0.00           H  
HETATM   72  H14 UNL     1      10.730   1.116  -0.853  1.00  0.00           H  
HETATM   73  H15 UNL     1      12.014   1.925   0.185  1.00  0.00           H  
HETATM   74  H16 UNL     1       8.463   3.704   2.950  1.00  0.00           H  
HETATM   75  H17 UNL     1       7.984   4.938   1.767  1.00  0.00           H  
HETATM   76  H18 UNL     1       6.220   3.551   0.813  1.00  0.00           H  
HETATM   77  H19 UNL     1       6.130   3.811   2.587  1.00  0.00           H  
HETATM   78  H20 UNL     1       7.260   1.160   2.041  1.00  0.00           H  
HETATM   79  H21 UNL     1       5.700  -0.374   2.827  1.00  0.00           H  
HETATM   80  H22 UNL     1       5.471  -0.495   1.097  1.00  0.00           H  
HETATM   81  H23 UNL     1       3.317  -0.467   3.372  1.00  0.00           H  
HETATM   82  H24 UNL     1       3.931  -1.854   2.471  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.437  -1.539   0.860  1.00  0.00           H  
HETATM   84  H26 UNL     1       0.939  -0.052  -0.589  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.036   1.848  -0.694  1.00  0.00           H  
HETATM   86  H28 UNL     1       0.584  -2.183   2.090  1.00  0.00           H  
HETATM   87  H29 UNL     1      -0.919  -2.742   1.375  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.435  -2.521   0.279  1.00  0.00           H  
HETATM   89  H31 UNL     1      -1.332   0.944   2.200  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.774  -0.809   2.633  1.00  0.00           H  
HETATM   91  H33 UNL     1      -0.172  -0.132   3.022  1.00  0.00           H  
HETATM   92  H34 UNL     1      -2.335  -1.540   0.344  1.00  0.00           H  
HETATM   93  H35 UNL     1      -1.236  -1.140  -0.980  1.00  0.00           H  
HETATM   94  H36 UNL     1      -3.707   0.540  -3.513  1.00  0.00           H  
HETATM   95  H37 UNL     1      -5.987   1.133   1.359  1.00  0.00           H  
HETATM   96  H38 UNL     1      -7.874  -0.068  -0.448  1.00  0.00           H  
HETATM   97  H39 UNL     1      -7.091  -1.048  -1.697  1.00  0.00           H  
HETATM   98  H40 UNL     1      -8.801  -2.757  -1.505  1.00  0.00           H  
HETATM   99  H41 UNL     1     -11.329  -3.205  -0.429  1.00  0.00           H  
HETATM  100  H42 UNL     1     -13.929  -2.373  -0.574  1.00  0.00           H  
HETATM  101  H43 UNL     1     -15.454   1.584   2.554  1.00  0.00           H  
HETATM  102  H44 UNL     1     -15.092   0.903   4.157  1.00  0.00           H  
HETATM  103  H45 UNL     1     -10.226   1.439   3.174  1.00  0.00           H  
HETATM  104  H46 UNL     1     -11.157  -2.570  -2.581  1.00  0.00           H  
HETATM  105  H47 UNL     1     -12.449  -1.066  -3.245  1.00  0.00           H  
HETATM  106  H48 UNL     1      -9.386  -1.205  -3.067  1.00  0.00           H  
HETATM  107  H49 UNL     1     -10.053   0.871  -5.063  1.00  0.00           H  
HETATM  108  H50 UNL     1      -7.189   2.421  -3.097  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    8   70
CONECT    7   71
CONECT    8    9   72   73
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78
CONECT   15   16   16   17
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83
CONECT   20   21   21   22
CONECT   22   23   24   84
CONECT   23   85
CONECT   24   25   26   27
CONECT   25   86   87   88
CONECT   26   89   90   91
CONECT   27   28   92   93
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   94
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   95
CONECT   36   37
CONECT   37   38   96   97
CONECT   38   39   53   98
CONECT   39   40
CONECT   40   41   51   99
CONECT   41   42   50
CONECT   42   43   43  100
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   47
CONECT   46  101  102
CONECT   47   48   48
CONECT   48   49  103
CONECT   49   50   50
CONECT   51   52   53  104
CONECT   52  105
CONECT   53   54  106
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  107
CONECT   58  108
END

HMDB0003940
     RDKit          3D
(S)-Hydroxyoctanoyl-CoA
108110  0  0  0  0  0  0  0  0999 V2000
   15.8224   -1.5161   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6084   -0.8759   -2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0020   -0.4980   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9270    0.1579   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   -0.7467   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.1330    0.6597 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5811   -1.0435    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    1.1933    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    1.7409    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061    1.0402    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547    3.2993    0.7617 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    3.8130    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.2528    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236    1.8590    1.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4130    1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.3535    1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    0.0021    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -0.7352    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.6587    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.3925    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    1.4828    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.2820    0.3729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0417    1.5613    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.6564    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.0620    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.0880    2.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.7412   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    0.4737   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.3166   -1.2744 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4703    1.5399   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.2980   -2.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.0944   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -0.8489    0.4120 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8445   -1.2026    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    0.8101    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9189   -1.7608    0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6907   -1.1137   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -1.7601   -1.0647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475   -1.9057   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1090   -2.1041   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1385   -1.4410    0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4515   -1.6900    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1430   -0.9251    0.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3100   -0.1838    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4859    0.7486    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7761    1.1028    3.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3443    1.2974    3.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1232    0.9641    2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9603    0.0489    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0419   -0.5255    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1339   -1.6471   -1.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2152   -0.8834   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8035   -0.9702   -2.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7832    0.3658   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.3306   -3.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7459    2.7101   -3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928    0.6781   -4.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    1.5652   -2.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5089   -2.4294   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2217   -0.8220   -3.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5726   -1.7578   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2858    0.0206   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7635   -1.6050   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4019   -1.4034   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8928    0.1875   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3710    0.3755    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6406    1.1182   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.9609   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -1.7034    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0552   -0.0216    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659   -1.0293   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.1162   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.9245    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    3.7037    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    4.9384    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197    3.5505    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    3.8106    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1598    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.3739    2.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -0.4955    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.4673    3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -1.8540    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.5391    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0519   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.8479   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -2.1827    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.7418    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -2.5208    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.9438    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.8090    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.1315    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -1.5395    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.1401   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.5404   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    1.1331    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8737   -0.0676   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0479   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010   -2.7568   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3295   -3.2051   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9292   -2.3730   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4539    1.5835    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0916    0.9032    4.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2264    1.4386    3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1573   -2.5700   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4487   -1.0662   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0527    0.8715   -5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    2.4209   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
(S)-3-Hydroxyoctanoyl-CoA	HMDB
(S)-3-Hydroxyoctanoyl-coenzyme A	HMDB

Molecular Formula

C₂₉H₅₀N₇O₁₈P₃S

Average Mass

909.73

Monoisotopic Mass

909.214588057

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCCCC)CC(=O)SCCNC(=O)CCNC(=O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22?,23-,24-,28+/m0/s1

InChI Key

ATVGTMKWKDUCMS-FZQVHTIWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 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

3-hydroxyacyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (LMFA07050015 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.44 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-4.2	ChemAxon
logS	-2.4	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	26	ChemAxon
Refractivity	201.36 m³·mol⁻¹	ChemAxon
Polarizability	84.73 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0891000220-f55700e449c5c748db21	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1980100000-f8305f14733ea8d55aea	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2950000000-b772432449eb84aba081	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05qc-3910031322-a57359169719364b01f7	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910110010-25e61f1cecb85a279fef	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7900100000-43d6823985b53794e076	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0100000296-c913e12c204d6a769950	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-3500000290-dcec253505bdee0680b4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0111900000-12062a5dd2e49f34f086	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000029-71ca8cf8e503016684ec	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05vo-9400202683-389c18e28db6571902dd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-4302601921-88fa06ff44f41b042889	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0192046	3-hydroxyacyl-CoA dehydrogenase type-2	Unknown	Q99714	Homo sapiens
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192048	Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial	Unknown	Q16836	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0192134	Peroxisomal multifunctional enzyme type 2	Unknown	P51659	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine 3-hydroxyoctanoylcarnitine

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007855	3-Oxooctanoyl-CoA	(S)-3-Hydroxyoctanoyl-CoA	Not Available		VMH	30371894

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	Firmicutes	157	Human feces; Human pleural fluid plaque; Human ; Human supragingival plaque; Human saliva; Cattle ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	124	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	63	Human feces; Human ; Human supragingival plaque	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human ; Human stool	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	17	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003940

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023259

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05266

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477508

PDB ID

Not Available

ChEBI ID

28632

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for (S)-3-Hydroxyoctanoyl-CoA (MMDBc0048046)

MOL for #<Metabolite:0x00007fdb00d268c8>

3D MOL for #<Metabolite:0x00007fdb00d268c8>

3D SDF for #<Metabolite:0x00007fdb00d268c8>

3D-SDF for #<Metabolite:0x00007fdb00d268c8>

PDB for #<Metabolite:0x00007fdb00d268c8>

3D PDB for #<Metabolite:0x00007fdb00d268c8>

SMILES for #<Metabolite:0x00007fdb00d268c8>

INCHI for #<Metabolite:0x00007fdb00d268c8>

Structure for #<Metabolite:0x00007fdb00d268c8>

3D Structure for #<Metabolite:0x00007fdb00d268c8>