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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 05:36:46 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006403

Secondary Accession Numbers

HMDB06403

Metabolite Identification

Common Name

Pseudoecgonyl-CoA

Description

Pseudoecgonyl-CoA belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Thus, pseudoecgonyl-CoA is considered to be a fatty ester. Pseudoecgonyl-CoA has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make pseudoecgonyl-CoA a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pseudoecgonyl-CoA.

Structure

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


  Mrv0541 02231220392D          

 60 64  0  0  1  0            999 V2000
   23.2358   -4.8985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -4.5671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332   -5.5899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -5.4430    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9920   -3.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0737   -6.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421   -7.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -6.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -3.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -4.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2014   -5.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5710   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076   -5.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169   -6.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9669   -6.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4655   -4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177   -6.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4179   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1461   -5.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -9.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -7.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3034   -5.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -9.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057  -10.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1079   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9230   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6572   -4.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1479   -7.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9629   -7.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4437   -3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6586   -3.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9040   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9889   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5675   -5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8144   -5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -5.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1733   -6.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4435   -6.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6570   -7.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1118   -5.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822   -8.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -9.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248   -5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   -5.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8821   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9717   -5.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3759   -5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4659   -4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7921   -6.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5503   -5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
 37  5  1  1  0  0  0
  6 39  2  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 42  8  1  6  0  0  0
 43  9  1  6  0  0  0
 10 46  1  0  0  0  0
 11 48  2  0  0  0  0
 16 56  1  0  0  0  0
 18 53  1  0  0  0  0
 20 59  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 38  1  0  0  0  0
 24 41  1  0  0  0  0
 24 48  1  0  0  0  0
 45 25  1  1  0  0  0
 25 47  1  0  0  0  0
 25 49  1  0  0  0  0
 26 49  2  0  0  0  0
 26 50  1  0  0  0  0
 27 47  2  0  0  0  0
 27 60  1  0  0  0  0
 28 54  1  0  0  0  0
 28 59  1  0  0  0  0
 29 55  1  0  0  0  0
 29 60  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  1  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 55  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END

HMDB0006403
     RDKit          3D
Pseudoecgonyl-CoA
109113  0  0  0  0  0  0  0  0999 V2000
  -11.1063    1.3760    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1783    0.0184    1.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5350   -0.3483    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7774    0.4181   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3903    0.5313   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4721   -0.1192    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -1.5807   -0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4903   -1.6815   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0007   -1.8345   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -1.5903   -1.1865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -1.3605    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.0874    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    0.4815   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    0.8819   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    1.6541   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.4059   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.1775   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.8646   -0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.6806   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6304   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.2780    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    2.2895    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1502    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    0.2388   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    2.4462    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.3987    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.2804    1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.2204    2.5932 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6430   -1.1572    3.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    1.2295    3.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8719    2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.1555    2.3903 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3656   -0.4994    3.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.4989    3.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    0.8311    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.4921    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836    1.2611   -0.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2993    1.0396   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -0.0555   -1.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7555   -1.2280   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -1.1429    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -2.4407    1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -3.2452    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   -4.6197    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1561   -5.4221    1.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -5.0866   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -4.3234   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -3.0102   -1.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -2.4463   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -0.2498   -1.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5413   -0.3189   -3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    0.9966   -1.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1889    2.0307   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    3.5576   -1.8920 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5836    4.1391   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    3.6777   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    4.6083   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835   -2.2424   -0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5078   -3.6399   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5725   -1.8451    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    2.0380    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2645    1.3882    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0516    1.7032    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2558   -0.1221    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1869    1.4233   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4571   -0.1815   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3580   -0.1063   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0830    1.5434   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5131    0.3990    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -2.1137    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925   -2.0603    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877   -1.4914    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    0.6636    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.0934    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    1.5375   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.6001   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.0982   -3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5801   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    2.1997   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.0929   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.3276    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.8995    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.6065   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.8346   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -0.1235   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.0742    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    2.3273    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.0082   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -0.6989    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.7651    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.0068    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.3078    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.6157    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.6993    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    2.3621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3992    0.1103   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773   -0.2375    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166   -5.2371    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414   -6.2797    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929   -4.7495   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -1.2056   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707    0.3365   -3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609    1.0559   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.9854   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255    5.0073   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1075   -2.0431   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5585   -3.8896   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5950   -2.2330    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0984   -2.3128    1.6494 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  7 58  1  0
 58 59  1  0
 58 60  1  0
  6  2  1  0
 52 37  1  0
 60  3  1  0
 49 40  1  0
 49 43  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  1
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  1
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
 58106  1  6
 59107  1  0
 60108  1  0
 60109  1  0
M  END


  Mrv0541 02231220392D          

 60 64  0  0  1  0            999 V2000
   23.2358   -4.8985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -4.5671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332   -5.5899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -5.4430    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9920   -3.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0737   -6.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421   -7.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -6.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -6.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -3.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -4.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2014   -5.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5710   -5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076   -5.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169   -6.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9669   -6.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494   -4.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4655   -4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177   -6.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4179   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1461   -5.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -9.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -7.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3034   -5.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -9.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057  -10.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1079   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9230   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6572   -4.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1479   -7.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9629   -7.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4437   -3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6586   -3.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9040   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9889   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5675   -5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8144   -5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -5.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1733   -6.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4435   -6.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6570   -7.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1118   -5.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822   -8.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6202   -9.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248   -5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1289   -5.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8821   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9717   -5.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3759   -5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4659   -4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7921   -6.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5503   -5.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -8.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
 37  5  1  1  0  0  0
  6 39  2  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 42  8  1  6  0  0  0
 43  9  1  6  0  0  0
 10 46  1  0  0  0  0
 11 48  2  0  0  0  0
 16 56  1  0  0  0  0
 18 53  1  0  0  0  0
 20 59  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 38  1  0  0  0  0
 24 41  1  0  0  0  0
 24 48  1  0  0  0  0
 45 25  1  1  0  0  0
 25 47  1  0  0  0  0
 25 49  1  0  0  0  0
 26 49  2  0  0  0  0
 26 50  1  0  0  0  0
 27 47  2  0  0  0  0
 27 60  1  0  0  0  0
 28 54  1  0  0  0  0
 28 59  1  0  0  0  0
 29 55  1  0  0  0  0
 29 60  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  1  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 55  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006403

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1

> <INCHI_KEY>
LWFFRRDSDGEAQK-VISZMWHFSA-N

> <FORMULA>
C30H49N8O18P3S

> <MOLECULAR_WEIGHT>
934.739

> <EXACT_MASS>
934.20983703

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.41593833938524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-8.784984834426679

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8334044853186517

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479592559459

> <JCHEM_PKA_STRONGEST_BASIC>
8.918743019869515

> <JCHEM_POLAR_SURFACE_AREA>
387.09999999999985

> <JCHEM_REFRACTIVITY>
206.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006403
     RDKit          3D
Pseudoecgonyl-CoA
109113  0  0  0  0  0  0  0  0999 V2000
  -11.1063    1.3760    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1783    0.0184    1.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5350   -0.3483    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7774    0.4181   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3903    0.5313   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4721   -0.1192    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -1.5807   -0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4903   -1.6815   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0007   -1.8345   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -1.5903   -1.1865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -1.3605    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.0874    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    0.4815   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    0.8819   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    1.6541   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.4059   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.1775   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.8646   -0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.6806   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6304   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.2780    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    2.2895    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1502    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    0.2388   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    2.4462    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.3987    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.2804    1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.2204    2.5932 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6430   -1.1572    3.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    1.2295    3.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8719    2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.1555    2.3903 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3656   -0.4994    3.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.4989    3.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    0.8311    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.4921    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836    1.2611   -0.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2993    1.0396   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -0.0555   -1.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7555   -1.2280   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -1.1429    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -2.4407    1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -3.2452    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   -4.6197    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1561   -5.4221    1.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -5.0866   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -4.3234   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -3.0102   -1.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -2.4463   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -0.2498   -1.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5413   -0.3189   -3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0167    4.6083   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835   -2.2424   -0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5078   -3.6399   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7635    2.0380    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2645    1.3882    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0516    1.7032    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2558   -0.1221    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1869    1.4233   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4571   -0.1815   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3580   -0.1063   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0830    1.5434   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5131    0.3990    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -2.1137    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925   -2.0603    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877   -1.4914    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    0.6636    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.0934    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    1.5375   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.6001   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.0982   -3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5801   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    2.1997   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.0929   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.3276    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.8995    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.6065   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.8346   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -0.1235   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.0742    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    2.3273    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.0082   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -0.6989    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.7651    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.0068    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.3078    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.6157    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.6993    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    2.3621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3992    0.1103   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773   -0.2375    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166   -5.2371    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414   -6.2797    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929   -4.7495   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -1.2056   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707    0.3365   -3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609    1.0559   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.9854   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255    5.0073   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1075   -2.0431   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5585   -3.8896   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5950   -2.2330    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0984   -2.3128    1.6494 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
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 60109  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      43.373  -9.144   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      18.590  -8.525   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      23.395 -10.434   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      26.048 -10.160   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      44.785  -6.422   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.938 -11.304   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.492 -13.152   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.557  -9.668   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.583 -12.375   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.148 -11.338   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.909  -8.161   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      19.622  -7.382   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.447  -7.493   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.643  -9.531   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.733  -9.558   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.454 -10.789   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.298 -11.682   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      31.672 -12.675   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.492  -9.187   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.602  -8.709   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      26.677  -8.754   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.420 -11.566   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      51.180  -8.367   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      39.473 -10.321   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.548 -15.089   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      17.548 -17.567   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      14.757 -14.788   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      34.166 -10.869   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.424 -17.098   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      14.757 -19.408   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      48.735 -10.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.256 -10.017   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.027  -8.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.809 -13.308   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.331 -13.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.495  -6.856   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.029  -7.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      52.087  -7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.779  -9.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.126 -10.047   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.720  -9.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.031 -11.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.123 -12.378   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.495 -11.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.026 -13.625   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.742 -10.709   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.091 -15.558   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.067  -9.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.447 -16.328   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.091 -17.098   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.820 -10.595   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.107 -10.515   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.513 -11.144   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.414  -9.967   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.757 -17.868   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.702  -9.886   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.736  -9.109   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.479 -11.921   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.761 -10.241   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.424 -15.558   0.000  0.00  0.00           C+0
CONECT    1   39   40                                                       
CONECT    2    8   12   13   15                                             
CONECT    3   10   14   17   19                                             
CONECT    4   14   16   21   22                                             
CONECT    5   37                                                            
CONECT    6   39                                                            
CONECT    7   44   45                                                       
CONECT    8    2   42                                                       
CONECT    9   43                                                            
CONECT   10    3   46                                                       
CONECT   11   48                                                            
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3    4                                                       
CONECT   15    2                                                            
CONECT   16    4   56                                                       
CONECT   17    3                                                            
CONECT   18   53                                                            
CONECT   19    3                                                            
CONECT   20   59                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23   31   32   38                                                  
CONECT   24   41   48                                                       
CONECT   25   45   47   49                                                  
CONECT   26   49   50                                                       
CONECT   27   47   60                                                       
CONECT   28   54   59                                                       
CONECT   29   55   60                                                       
CONECT   30   55                                                            
CONECT   31   23   33   34                                                  
CONECT   32   23   35   36                                                  
CONECT   33   31   37   39                                                  
CONECT   34   31   35                                                       
CONECT   35   32   34                                                       
CONECT   36   32   37                                                       
CONECT   37    5   33   36                                                  
CONECT   38   23                                                            
CONECT   39    1    6   33                                                  
CONECT   40    1   41                                                       
CONECT   41   24   40                                                       
CONECT   42    8   43   44                                                  
CONECT   43    9   42   45                                                  
CONECT   44    7   42   46                                                  
CONECT   45    7   25   43                                                  
CONECT   46   10   44                                                       
CONECT   47   25   27   50                                                  
CONECT   48   11   24   51                                                  
CONECT   49   25   26                                                       
CONECT   50   26   47   55                                                  
CONECT   51   48   54                                                       
CONECT   52   53   56   57   58                                             
CONECT   53   18   52   59                                                  
CONECT   54   28   51                                                       
CONECT   55   29   30   50                                                  
CONECT   56   16   52                                                       
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   20   28   53                                                  
CONECT   60   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

COMPND    HMDB0006403
HETATM    1  C1  UNL     1     -11.106   1.376   1.852  1.00  0.00           C  
HETATM    2  N1  UNL     1     -11.178   0.018   1.360  1.00  0.00           N  
HETATM    3  C2  UNL     1     -12.535  -0.348   0.986  1.00  0.00           C  
HETATM    4  C3  UNL     1     -12.777   0.418  -0.315  1.00  0.00           C  
HETATM    5  C4  UNL     1     -11.390   0.531  -0.892  1.00  0.00           C  
HETATM    6  C5  UNL     1     -10.472  -0.119   0.135  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.363  -1.581  -0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.490  -1.681  -1.386  1.00  0.00           C  
HETATM    9  O1  UNL     1     -10.001  -1.835  -2.532  1.00  0.00           O  
HETATM   10  S1  UNL     1      -7.762  -1.590  -1.187  1.00  0.00           S  
HETATM   11  C8  UNL     1      -7.175  -1.360   0.460  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.627   0.087   0.711  1.00  0.00           C  
HETATM   13  N2  UNL     1      -6.144   0.481  -0.505  1.00  0.00           N  
HETATM   14  C10 UNL     1      -5.660   0.882  -1.732  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.273   1.654  -2.528  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.370   0.406  -2.322  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.126   1.178  -2.209  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.543   0.865  -0.871  1.00  0.00           N  
HETATM   19  C13 UNL     1      -1.463   1.681  -0.440  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.143   2.630  -1.130  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.811   1.278   0.825  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.867   2.289   1.729  1.00  0.00           O  
HETATM   23  C15 UNL     1       0.667   1.150   0.332  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.666   0.239  -0.842  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.287   2.446   0.152  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.387   0.399   1.480  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.755   0.280   1.122  1.00  0.00           O  
HETATM   28  P1  UNL     1       3.510  -0.220   2.593  1.00  0.00           P  
HETATM   29  O6  UNL     1       2.643  -1.157   3.352  1.00  0.00           O  
HETATM   30  O7  UNL     1       3.707   1.229   3.497  1.00  0.00           O  
HETATM   31  O8  UNL     1       4.979  -0.872   2.152  1.00  0.00           O  
HETATM   32  P2  UNL     1       6.249   0.155   2.390  1.00  0.00           P  
HETATM   33  O9  UNL     1       7.366  -0.499   3.174  1.00  0.00           O  
HETATM   34  O10 UNL     1       5.727   1.499   3.329  1.00  0.00           O  
HETATM   35  O11 UNL     1       6.901   0.831   0.987  1.00  0.00           O  
HETATM   36  C19 UNL     1       8.274   0.492   0.891  1.00  0.00           C  
HETATM   37  C20 UNL     1       8.984   1.261  -0.119  1.00  0.00           C  
HETATM   38  O12 UNL     1      10.299   1.040  -0.223  1.00  0.00           O  
HETATM   39  C21 UNL     1      10.521  -0.056  -1.029  1.00  0.00           C  
HETATM   40  N4  UNL     1      10.756  -1.228  -0.171  1.00  0.00           N  
HETATM   41  C22 UNL     1      11.056  -1.143   1.104  1.00  0.00           C  
HETATM   42  N5  UNL     1      11.173  -2.441   1.535  1.00  0.00           N  
HETATM   43  C23 UNL     1      10.936  -3.245   0.493  1.00  0.00           C  
HETATM   44  C24 UNL     1      10.887  -4.620   0.344  1.00  0.00           C  
HETATM   45  N6  UNL     1      11.156  -5.422   1.435  1.00  0.00           N  
HETATM   46  N7  UNL     1      10.594  -5.087  -0.861  1.00  0.00           N  
HETATM   47  C25 UNL     1      10.335  -4.323  -1.906  1.00  0.00           C  
HETATM   48  N8  UNL     1      10.364  -3.010  -1.807  1.00  0.00           N  
HETATM   49  C26 UNL     1      10.670  -2.446  -0.605  1.00  0.00           C  
HETATM   50  C27 UNL     1       9.251  -0.250  -1.883  1.00  0.00           C  
HETATM   51  O13 UNL     1       9.541  -0.319  -3.223  1.00  0.00           O  
HETATM   52  C28 UNL     1       8.533   0.997  -1.572  1.00  0.00           C  
HETATM   53  O14 UNL     1       9.189   2.031  -2.321  1.00  0.00           O  
HETATM   54  P3  UNL     1       8.698   3.558  -1.892  1.00  0.00           P  
HETATM   55  O15 UNL     1       9.584   4.139  -0.759  1.00  0.00           O  
HETATM   56  O16 UNL     1       7.081   3.678  -1.499  1.00  0.00           O  
HETATM   57  O17 UNL     1       9.017   4.608  -3.203  1.00  0.00           O  
HETATM   58  C29 UNL     1     -11.684  -2.242  -0.416  1.00  0.00           C  
HETATM   59  O18 UNL     1     -11.508  -3.640  -0.329  1.00  0.00           O  
HETATM   60  C30 UNL     1     -12.573  -1.845   0.767  1.00  0.00           C  
HETATM   61  H1  UNL     1     -10.764   2.038   1.012  1.00  0.00           H  
HETATM   62  H2  UNL     1     -10.265   1.388   2.587  1.00  0.00           H  
HETATM   63  H3  UNL     1     -12.052   1.703   2.273  1.00  0.00           H  
HETATM   64  H4  UNL     1     -13.256  -0.122   1.770  1.00  0.00           H  
HETATM   65  H5  UNL     1     -13.187   1.423  -0.113  1.00  0.00           H  
HETATM   66  H6  UNL     1     -13.457  -0.181  -0.941  1.00  0.00           H  
HETATM   67  H7  UNL     1     -11.358  -0.106  -1.810  1.00  0.00           H  
HETATM   68  H8  UNL     1     -11.083   1.543  -1.143  1.00  0.00           H  
HETATM   69  H9  UNL     1      -9.513   0.399   0.096  1.00  0.00           H  
HETATM   70  H10 UNL     1      -9.821  -2.114   0.622  1.00  0.00           H  
HETATM   71  H11 UNL     1      -6.392  -2.060   0.726  1.00  0.00           H  
HETATM   72  H12 UNL     1      -7.988  -1.491   1.184  1.00  0.00           H  
HETATM   73  H13 UNL     1      -7.377   0.664   1.240  1.00  0.00           H  
HETATM   74  H14 UNL     1      -5.807  -0.093   1.462  1.00  0.00           H  
HETATM   75  H15 UNL     1      -7.056   1.538  -0.562  1.00  0.00           H  
HETATM   76  H16 UNL     1      -4.181  -0.600  -1.798  1.00  0.00           H  
HETATM   77  H17 UNL     1      -4.555   0.098  -3.404  1.00  0.00           H  
HETATM   78  H18 UNL     1      -2.370   0.580  -2.884  1.00  0.00           H  
HETATM   79  H19 UNL     1      -3.051   2.200  -2.525  1.00  0.00           H  
HETATM   80  H20 UNL     1      -2.890   0.093  -0.285  1.00  0.00           H  
HETATM   81  H21 UNL     1      -1.086   0.328   1.220  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.970   1.900   2.662  1.00  0.00           H  
HETATM   83  H23 UNL     1      -0.066  -0.607  -0.693  1.00  0.00           H  
HETATM   84  H24 UNL     1       0.338   0.835  -1.733  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.673  -0.123  -1.065  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.101   3.074   1.070  1.00  0.00           H  
HETATM   87  H27 UNL     1       2.413   2.327   0.127  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.989   3.008  -0.734  1.00  0.00           H  
HETATM   89  H29 UNL     1       1.001  -0.699   1.406  1.00  0.00           H  
HETATM   90  H30 UNL     1       1.172   0.765   2.445  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.492   2.007   2.886  1.00  0.00           H  
HETATM   92  H32 UNL     1       6.085   2.308   2.873  1.00  0.00           H  
HETATM   93  H33 UNL     1       8.305  -0.616   0.743  1.00  0.00           H  
HETATM   94  H34 UNL     1       8.676   0.699   1.889  1.00  0.00           H  
HETATM   95  H35 UNL     1       8.767   2.362   0.099  1.00  0.00           H  
HETATM   96  H36 UNL     1      11.399   0.110  -1.674  1.00  0.00           H  
HETATM   97  H37 UNL     1      11.177  -0.238   1.647  1.00  0.00           H  
HETATM   98  H38 UNL     1      11.917  -5.237   2.141  1.00  0.00           H  
HETATM   99  H39 UNL     1      10.541  -6.280   1.601  1.00  0.00           H  
HETATM  100  H40 UNL     1      10.093  -4.749  -2.912  1.00  0.00           H  
HETATM  101  H41 UNL     1       8.751  -1.206  -1.607  1.00  0.00           H  
HETATM  102  H42 UNL     1       8.971   0.337  -3.756  1.00  0.00           H  
HETATM  103  H43 UNL     1       7.461   1.056  -1.627  1.00  0.00           H  
HETATM  104  H44 UNL     1       6.958   3.985  -0.560  1.00  0.00           H  
HETATM  105  H45 UNL     1       9.926   5.007  -3.088  1.00  0.00           H  
HETATM  106  H46 UNL     1     -12.108  -2.043  -1.389  1.00  0.00           H  
HETATM  107  H47 UNL     1     -10.559  -3.890  -0.498  1.00  0.00           H  
HETATM  108  H48 UNL     1     -13.595  -2.233   0.564  1.00  0.00           H  
HETATM  109  H49 UNL     1     -12.098  -2.313   1.649  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    6
CONECT    3    4   60   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69
CONECT    7    8   58   70
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75
CONECT   14   15   15   16
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80
CONECT   19   20   20   21
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   26
CONECT   24   83   84   85
CONECT   25   86   87   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   91
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   52   95
CONECT   38   39
CONECT   39   40   50   96
CONECT   40   41   49
CONECT   41   42   42   97
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   98   99
CONECT   46   47   47
CONECT   47   48  100
CONECT   48   49   49
CONECT   50   51   52  101
CONECT   51  102
CONECT   52   53  103
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  104
CONECT   57  105
CONECT   58   59   60  106
CONECT   59  107
CONECT   60  108  109
END

HMDB0006403
     RDKit          3D
Pseudoecgonyl-CoA
109113  0  0  0  0  0  0  0  0999 V2000
  -11.1063    1.3760    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1783    0.0184    1.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5350   -0.3483    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7774    0.4181   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3903    0.5313   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4721   -0.1192    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -1.5807   -0.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4903   -1.6815   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0007   -1.8345   -2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616   -1.5903   -1.1865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749   -1.3605    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6270    0.0874    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1437    0.4815   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    0.8819   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    1.6541   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.4059   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    1.1775   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    0.8646   -0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.6806   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6304   -1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    1.2780    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    2.2895    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.1502    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    0.2388   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    2.4462    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.3987    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.2804    1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.2204    2.5932 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6430   -1.1572    3.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    1.2295    3.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8719    2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.1555    2.3903 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3656   -0.4994    3.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.4989    3.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    0.8311    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.4921    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836    1.2611   -0.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2993    1.0396   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -0.0555   -1.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7555   -1.2280   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -1.1429    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -2.4407    1.5352 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -3.2452    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   -4.6197    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1561   -5.4221    1.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -5.0866   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -4.3234   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637   -3.0102   -1.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -2.4463   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -0.2498   -1.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5413   -0.3189   -3.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    0.9966   -1.5717 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1889    2.0307   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977    3.5576   -1.8920 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.5836    4.1391   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    3.6777   -1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    4.6083   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6835   -2.2424   -0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5078   -3.6399   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5725   -1.8451    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7635    2.0380    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2645    1.3882    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0516    1.7032    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2558   -0.1221    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1869    1.4233   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4571   -0.1815   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3580   -0.1063   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0830    1.5434   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5131    0.3990    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8212   -2.1137    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3925   -2.0603    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877   -1.4914    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    0.6636    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072   -0.0934    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    1.5375   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.6001   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.0982   -3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.5801   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    2.1997   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.0929   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.3276    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.8995    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -0.6065   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.8346   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -0.1235   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.0742    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    2.3273    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    3.0082   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -0.6989    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.7651    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.0068    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.3078    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049   -0.6157    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.6993    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    2.3621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3992    0.1103   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773   -0.2375    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9166   -5.2371    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414   -6.2797    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929   -4.7495   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7506   -1.2056   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707    0.3365   -3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609    1.0559   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.9854   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9255    5.0073   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1075   -2.0431   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5585   -3.8896   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5950   -2.2330    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0984   -2.3128    1.6494 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
  7 58  1  0
 58 59  1  0
 58 60  1  0
  6  2  1  0
 52 37  1  0
 60  3  1  0
 49 40  1  0
 49 43  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  7 70  1  1
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  1
 39 96  1  6
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  1
 51102  1  0
 52103  1  1
 56104  1  0
 57105  1  0
 58106  1  6
 59107  1  0
 60108  1  0
 60109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pseudoecgonyl-coenzyme A	HMDB

Chemical Formula

C₃₀H₄₉N₈O₁₈P₃S

Average Molecular Weight

934.739

Monoisotopic Molecular Weight

934.20983703

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(2S,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1

InChI Key

LWFFRRDSDGEAQK-VISZMWHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Benzyl alcohol
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:63799 )
sulfonamide (CHEBI:63799 )
benzyl alcohols (CHEBI:63799 )

Ontology

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-8.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	387.1 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	206.13 m³·mol⁻¹	ChemAxon
Polarizability	84.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	276.702	30932474
DeepCCS	[M+Na]+	251.168	30932474
AllCCS	[M+H]+	267.7	32859911
AllCCS	[M+H-H2O]+	268.4	32859911
AllCCS	[M+NH4]+	267.0	32859911
AllCCS	[M+Na]+	266.8	32859911
AllCCS	[M-H]-	258.2	32859911
AllCCS	[M+Na-2H]-	262.6	32859911
AllCCS	[M+HCOO]-	267.5	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.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8047 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.66 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	650.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	742.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.1 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	401.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1205.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	176.4 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	707.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	780.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	629.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	676.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 10V, Positive-QTOF	splash10-000i-1921101102-e25c547e4079ce7e9858	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 20V, Positive-QTOF	splash10-000i-1930400000-421e5ae65ebd68c61d3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 40V, Positive-QTOF	splash10-000i-1910100000-78bba801e8750346b22f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 10V, Negative-QTOF	splash10-0159-2910020303-99c3861017ff42cdb664	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 20V, Negative-QTOF	splash10-001i-3911110001-ef2c163a24e885e67c76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 40V, Negative-QTOF	splash10-057i-4900000000-f0319b17a1959186284e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 10V, Negative-QTOF	splash10-001i-0000000009-73b0b5d9e58a61ee40ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 20V, Negative-QTOF	splash10-00o9-6420303129-d6b0168fcaa377d29f77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 40V, Negative-QTOF	splash10-00n1-5404502903-650c2168ae6751e83bd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 10V, Positive-QTOF	splash10-014r-0000000009-744269a768cc25198875	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 20V, Positive-QTOF	splash10-00kr-0102301469-103d8db990d99af4373c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pseudoecgonyl-CoA 40V, Positive-QTOF	splash10-004i-0001900000-1c0fff7503c1a816fa01	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023909

KNApSAcK ID

Not Available

Chemspider ID

391941

KEGG Compound ID

C12450

BioCyc ID

Not Available

BiGG ID

2282543

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443846

PDB ID

Not Available

ChEBI ID

32073

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pseudoecgonyl-CoA (HMDB0006403)

MOL for HMDB0006403 (Pseudoecgonyl-CoA)

3D MOL for HMDB0006403 (Pseudoecgonyl-CoA)

3D SDF for HMDB0006403 (Pseudoecgonyl-CoA)

3D-SDF for HMDB0006403 (Pseudoecgonyl-CoA)

PDB for HMDB0006403 (Pseudoecgonyl-CoA)

3D PDB for HMDB0006403 (Pseudoecgonyl-CoA)

SMILES for HMDB0006403 (Pseudoecgonyl-CoA)

INCHI for HMDB0006403 (Pseudoecgonyl-CoA)

Structure for HMDB0006403 (Pseudoecgonyl-CoA)

3D Structure for HMDB0006403 (Pseudoecgonyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra