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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:48:28 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003940

Secondary Accession Numbers

HMDB03940

Metabolite Identification

Common Name

(S)-Hydroxyoctanoyl-CoA

Description

Coenzyme A is notable for its role in the synthesis and oxidation of fatty acids. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. It assists in transferring fatty acids from the cytoplasm to mitochondria. Specifically (S)-Hydroxyoctanoyl-CoA is involved in fatty acid metabolism. It is the product of a reaction between 3-Oxooctanoyl-CoA and two enzymes; 3-hydroxyacyl-CoA Dehydrogenase and long-chain- 3-hydroxyacyl-CoA dehydrogenase.

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>
HMDB0003940

> <DATABASE_NAME>
hmdb

> <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
 11 12  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
   -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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₉H₅₀N₇O₁₈P₃S

Average Molecular Weight

909.73

Monoisotopic Molecular Weight

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

79171-48-5

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0003940)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003940)

Source

Endogenous

Endogenous (HMDB: HMDB0003940)

Animal

Animal (HMDB: HMDB0003940)

Exogenous

Food

Food (HMDB: HMDB0003940)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0003940)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0003940)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0003940)
Fatty Acid Metabolism (PathBank: SMP0063589)
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids (PathBank: SMP0063640)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0087294)
Fatty Acid Metabolism (PathBank: SMP0002361)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0002368)
Fatty Acid Elongation (PathBank: SMP0121069)
Fatty Acid Oxidation (Octanoate) (PathBank: SMP0121351)
Fatty Acid Elongation In Mitochondria (PathBank: SMP0063612)
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids (HMDB: HMDB0003940)

Disease pathway

Very-Long-Chain Acyl-CoA Dehydrogenase Deficiency (VLCAD) (PathBank: SMP0120824)
Carnitine Palmitoyl Transferase Deficiency II (PathBank: SMP0120825)
Long-Chain-3-Hydroxyacyl-CoA Dehydrogenase Deficiency (LCHAD) (PathBank: SMP0120827)
Ethylmalonic Encephalopathy (HMDB: HMDB0003940)
Trifunctional Protein Deficiency (PathBank: SMP0120609)
Ethylmalonic Encephalopathy (PathBank: SMP0120696)
Carnitine Palmitoyl Transferase Deficiency I (PathBank: SMP0120822)
Long Chain Acyl-CoA Dehydrogenase Deficiency (LCAD) (PathBank: SMP0120604)
Medium Chain Acyl-CoA Dehydrogenase Deficiency (MCAD) (PathBank: SMP0120607)
Short-Chain Acyl-CoA Dehydrogenase Deficiency (SCAD Deficiency) (PathBank: SMP0120740)
Glutaric Aciduria Type I (PathBank: SMP0000185)

Lipid metabolism pathway (HMDB: HMDB0003940)

Cellular process

Cell signaling (HMDB: HMDB0003940)

Biochemical process

Lipid transport (HMDB: HMDB0003940)

Role

Biological role

Energy source (HMDB: HMDB0003940)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0003940)

Physical Properties

State

Solid

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	-2.119	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.553	30932474
DeepCCS	[M-H]-	231.658	30932474
DeepCCS	[M-2H]-	265.44	30932474
DeepCCS	[M+Na]+	239.845	30932474
AllCCS	[M+H]+	269.4	32859911
AllCCS	[M+H-H2O]+	269.9	32859911
AllCCS	[M+NH4]+	268.8	32859911
AllCCS	[M+Na]+	268.6	32859911
AllCCS	[M-H]-	270.3	32859911
AllCCS	[M+Na-2H]-	275.2	32859911
AllCCS	[M+HCOO]-	280.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.16 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	533.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1459.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	391.1 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	452.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1015.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	717.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.5 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	739.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	493.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	318.1 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	385.4 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)-Hydroxyoctanoyl-CoA 10V, Positive-QTOF	splash10-000i-0891000220-f55700e449c5c748db21	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 20V, Positive-QTOF	splash10-000i-1980100000-f8305f14733ea8d55aea	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 40V, Positive-QTOF	splash10-000i-2950000000-b772432449eb84aba081	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 10V, Negative-QTOF	splash10-05qc-3910031322-a57359169719364b01f7	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 20V, Negative-QTOF	splash10-001i-2910110010-25e61f1cecb85a279fef	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 40V, Negative-QTOF	splash10-056r-7900100000-43d6823985b53794e076	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 10V, Positive-QTOF	splash10-01ox-0100000296-c913e12c204d6a769950	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 20V, Positive-QTOF	splash10-01p9-3500000290-dcec253505bdee0680b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 40V, Positive-QTOF	splash10-0udi-0111900000-12062a5dd2e49f34f086	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 10V, Negative-QTOF	splash10-0a4i-0000000029-71ca8cf8e503016684ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 20V, Negative-QTOF	splash10-05vo-9400202683-389c18e28db6571902dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Hydroxyoctanoyl-CoA 40V, Negative-QTOF	splash10-056u-4302601921-88fa06ff44f41b042889	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty acid Metabolism
Fatty Acid Elongation In Mitochondria
Mitochondrial Beta-Oxidation of Short Chain Saturated Fatty Acids		Not Available
Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids		Not Available
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available

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

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

VMH ID

3HOCOA

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

Enzymes

Enzyme Details

1. 3-hydroxyacyl-CoA dehydrogenase type-2

General function:: Involved in oxidoreductase activity
Specific function:: Functions in mitochondrial tRNA maturation. Part of mitochondrial ribonuclease P, an enzyme composed of MRPP1/TRMT10C, MRPP2/HSD17B10 and MRPP3/KIAA0391, which cleaves tRNA molecules in their 5'-ends. By interacting with intracellular amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD).
Gene Name:: HSD17B10
Uniprot ID:: Q99714
Molecular weight:: 25983.695

Enzyme Details

2. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Ion	details
(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Water	details

Enzyme Details

3. Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial

General function:: Involved in 3-hydroxyacyl-CoA dehydrogenase activity
Specific function:: Plays an essential role in the mitochondrial beta-oxidation of short chain fatty acids. Exerts it highest activity toward 3-hydroxybutyryl-CoA.
Gene Name:: HADH
Uniprot ID:: Q16836
Molecular weight:: 36035.11

Reactions

(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Ion	details

Enzyme Details

4. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Water	details

Enzyme Details

5. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

(S)-Hydroxyoctanoyl-CoA + NAD → 3-Oxooctanoyl-CoA + NADH + Hydrogen Ion	details
(S)-Hydroxyoctanoyl-CoA → (2E)-Octenoyl-CoA + Water	details

Enzyme Details

6. Peroxisomal multifunctional enzyme type 2

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional enzyme acting on the peroxisomal beta-oxidation pathway for fatty acids. Catalyzes the formation of 3-ketoacyl-CoA intermediates from both straight-chain and 2-methyl-branched-chain fatty acids.
Gene Name:: HSD17B4
Uniprot ID:: P51659
Molecular weight:: 79685.715

Showing metabocard for (S)-Hydroxyoctanoyl-CoA (HMDB0003940)

MOL for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

3D MOL for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

3D SDF for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

3D-SDF for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

PDB for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

3D PDB for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

SMILES for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

INCHI for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

Structure for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

3D Structure for HMDB0003940 ((S)-Hydroxyoctanoyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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