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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:02:30 UTC

Update Date

2021-09-24 10:02:30 UTC

HMDB ID

HMDB0304472

Secondary Accession Numbers

None

Metabolite Identification

Common Name

propanoyl-CoA

Description

Propanoyl-coa is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. Propanoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Propanoyl-coa can be found in a number of food items such as dill, black cabbage, chervil, and mugwort, which makes propanoyl-coa a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521462D          

 52 54  0  0  0  0            999 V2000
   10.6342  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776  -12.3025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4921  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2066  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0644  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7789  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9223  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098  -13.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3348  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3513  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0657  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6532  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7802  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4947  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9072  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2092  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9236  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7243  -11.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112  -10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2828  -10.1230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0897  -10.2945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4758   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4543   -9.3160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5313  -11.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8669  -10.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9438  -12.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3918  -12.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643  -12.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1768  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9838  -12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358  -13.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3428  -13.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2809  -14.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4739  -14.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9218  -13.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0700  -11.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3163  -11.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0822  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4782  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 26 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  CHG  4  34  -1  36  -1  51  -1  52  -1
M  END

HMDB0304472
     RDKit          3D
propanoyl-CoA
 88 90  0  0  0  0  0  0  0  0999 V2000
   12.4366   -1.5221    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -0.3671    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -1.0018    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186   -2.2244    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0624    0.3462 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.6826    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.3293    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1041    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    2.5301    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    3.1154   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    2.2418    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    2.5162   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.2660   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.1084   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.1263   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.0340   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.2127    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    0.2925   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.1463   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9291   -3.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4281   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.0841   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    0.0673   -0.8225 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5866    1.4815   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -0.2539    0.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0289   -0.9853   -1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -2.3843   -1.1253 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7169   -2.7753    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -3.6264   -2.2689 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.1472   -2.1072   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -3.0730    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -2.8543    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -1.6149    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1969   -1.1548    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    0.1701    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567    0.5069   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    1.8443   -0.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    2.4049    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557    3.7016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0724    4.7821   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9708    3.8879    2.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    2.8699    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251    1.6122    2.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    1.3483    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8885   -2.1801    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9140   -2.8389    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -3.2250    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033   -4.5019    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -5.4872   -1.1428 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4621   -5.3370   -2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -5.2463   -2.0731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1587   -7.1132   -0.6077 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.4826   -1.5784    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805   -1.2679    4.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049   -2.4570    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990    0.1698    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    0.2519    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    2.2100   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5969    1.8679    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    3.4562    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617    1.9779    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    1.6000    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    2.8246    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.1675    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.9852   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    3.6168   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0859   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.9967   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    0.8375    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.6977   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -1.1978   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.6205   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.1213   -3.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    1.6628   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.3535   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.0955   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.5144   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -2.9128    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -4.0950    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -3.5803    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7907   -1.0628    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.2295   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432    4.7168   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645    5.6284   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    3.1093    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.7786   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6586   -2.8780    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -3.1289   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 36 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
M  CHG  4  25  -1  29  -1  51  -1  52  -1
M  END


  Mrv1533005141521462D          

 52 54  0  0  0  0            999 V2000
   10.6342  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7776  -12.3025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4921  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2066  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6355  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0644  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7789  -11.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4934  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079  -11.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9223  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098  -13.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3348  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3513  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0657  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6532  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7802  -13.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4947  -12.7150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9072  -13.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2092  -12.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9236  -12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6381  -12.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7243  -11.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112  -10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2828  -10.1230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0897  -10.2945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4758   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4543   -9.3160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5313  -11.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8669  -10.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9438  -12.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3918  -12.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7643  -12.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1768  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9838  -12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5358  -13.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3428  -13.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2809  -14.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4739  -14.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9218  -13.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0700  -11.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3163  -11.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0822  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.4782  -12.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 26 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  CHG  4  34  -1  36  -1  51  -1  52  -1
M  END
> <DATABASE_ID>
HMDB0304472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4

> <INCHI_KEY>
QAQREVBBADEHPA-UHFFFAOYSA-J

> <FORMULA>
C24H36N7O17P3S

> <MOLECULAR_WEIGHT>
819.57

> <EXACT_MASS>
819.112319215

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56637069185777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-5.2242197604787455

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
374.94999999999993

> <JCHEM_REFRACTIVITY>
172.34810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304472
     RDKit          3D
propanoyl-CoA
 88 90  0  0  0  0  0  0  0  0999 V2000
   12.4366   -1.5221    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -0.3671    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -1.0018    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186   -2.2244    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0624    0.3462 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.6826    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.3293    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1041    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    2.5301    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    3.1154   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    2.2418    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    2.5162   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.2660   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.1084   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.1263   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.0340   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.2127    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    0.2925   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.1463   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9291   -3.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4281   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.0841   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    0.0673   -0.8225 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5866    1.4815   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -0.2539    0.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0289   -0.9853   -1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -2.3843   -1.1253 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7169   -2.7753    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -3.6264   -2.2689 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.1472   -2.1072   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -3.0730    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -2.8543    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -1.6149    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1969   -1.1548    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    0.1701    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567    0.5069   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    1.8443   -0.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    2.4049    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557    3.7016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0724    4.7821   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9708    3.8879    2.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    2.8699    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251    1.6122    2.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    1.3483    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8885   -2.1801    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9140   -2.8389    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -3.2250    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033   -4.5019    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -5.4872   -1.1428 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4621   -5.3370   -2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -5.2463   -2.0731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1587   -7.1132   -0.6077 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.4826   -1.5784    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805   -1.2679    4.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049   -2.4570    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990    0.1698    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    0.2519    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    2.2100   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5969    1.8679    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    3.4562    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617    1.9779    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    1.6000    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    2.8246    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.1675    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.9852   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    3.6168   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0859   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.9967   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    0.8375    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.6977   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -1.1978   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.6205   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.1213   -3.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    1.6628   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.3535   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.0955   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.5144   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -2.9128    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -4.0950    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -3.5803    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7907   -1.0628    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.2295   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432    4.7168   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645    5.6284   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    3.1093    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.7786   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6586   -2.8780    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -3.1289   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 36 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
M  CHG  4  25  -1  29  -1  51  -1  52  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      19.851 -22.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.184 -22.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.518 -22.195   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.518 -20.655   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      23.852 -22.965   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      25.185 -22.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.519 -22.965   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      27.853 -22.195   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      29.186 -22.965   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.186 -24.505   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.520 -22.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.854 -22.965   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      33.187 -22.195   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      34.521 -22.965   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      34.521 -24.505   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.855 -22.195   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.855 -20.655   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      37.188 -22.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.418 -24.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.958 -21.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.522 -23.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      39.856 -22.965   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      41.189 -23.735   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      40.419 -25.068   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      42.523 -24.505   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      43.857 -23.735   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      44.627 -25.068   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      45.190 -22.965   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      46.524 -23.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.858 -22.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.019 -21.433   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      46.874 -20.403   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      47.194 -18.896   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      48.701 -19.216   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      45.688 -18.576   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      47.515 -17.390   0.000  0.00  0.00           O-1
HETATM   37  C   UNK     0      49.525 -21.113   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      50.151 -19.706   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      50.295 -22.447   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      49.265 -23.591   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      51.827 -22.608   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      52.597 -23.941   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.103 -23.621   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      55.133 -24.765   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      56.640 -24.445   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      54.658 -26.230   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      53.151 -26.550   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      52.121 -25.406   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      54.264 -22.089   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      52.857 -21.463   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      43.087 -22.401   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      41.959 -22.401   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   52                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   51                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   30                                                       
CONECT   41   39   42   50                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42                                                       
CONECT   49   43   50                                                       
CONECT   50   49   41                                                       
CONECT   51   26                                                            
CONECT   52   23                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

COMPND    HMDB0304472
HETATM    1  C1  UNL     1      12.437  -1.522   3.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.761  -0.367   2.718  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.958  -1.002   1.621  1.00  0.00           C  
HETATM    4  O1  UNL     1      10.819  -2.224   1.618  1.00  0.00           O  
HETATM    5  S1  UNL     1      10.224  -0.062   0.346  1.00  0.00           S  
HETATM    6  C4  UNL     1      10.483   1.683   0.463  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.733   2.329   1.593  1.00  0.00           C  
HETATM    8  N1  UNL     1       8.322   2.104   1.469  1.00  0.00           N  
HETATM    9  C6  UNL     1       7.603   2.530   0.337  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.156   3.115  -0.607  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.120   2.242   0.317  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.582   2.516  -1.079  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.169   2.266  -1.055  1.00  0.00           N  
HETATM   14  C9  UNL     1       3.497   1.108  -0.659  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.205   0.126  -0.254  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.042   1.034  -0.702  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.699   0.213   0.437  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.502   0.293  -1.910  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.976  -1.146  -1.925  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.043   0.929  -3.168  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.005   0.428  -1.920  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.611  -0.084  -0.782  1.00  0.00           O  
HETATM   23  P1  UNL     1      -2.266   0.067  -0.822  1.00  0.00           P  
HETATM   24  O6  UNL     1      -2.587   1.482  -1.263  1.00  0.00           O  
HETATM   25  O7  UNL     1      -2.872  -0.254   0.735  1.00  0.00           O1-
HETATM   26  O8  UNL     1      -3.029  -0.985  -1.901  1.00  0.00           O  
HETATM   27  P2  UNL     1      -3.570  -2.384  -1.125  1.00  0.00           P  
HETATM   28  O9  UNL     1      -2.717  -2.775   0.045  1.00  0.00           O  
HETATM   29  O10 UNL     1      -3.705  -3.626  -2.269  1.00  0.00           O1-
HETATM   30  O11 UNL     1      -5.147  -2.107  -0.551  1.00  0.00           O  
HETATM   31  C15 UNL     1      -5.359  -3.073   0.456  1.00  0.00           C  
HETATM   32  C16 UNL     1      -6.750  -2.854   0.983  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.965  -1.615   1.504  1.00  0.00           O  
HETATM   34  C17 UNL     1      -8.197  -1.155   1.145  1.00  0.00           C  
HETATM   35  N3  UNL     1      -8.191   0.170   0.544  1.00  0.00           N  
HETATM   36  C18 UNL     1      -8.257   0.507  -0.765  1.00  0.00           C  
HETATM   37  N4  UNL     1      -8.217   1.844  -0.892  1.00  0.00           N  
HETATM   38  C19 UNL     1      -8.126   2.405   0.328  1.00  0.00           C  
HETATM   39  C20 UNL     1      -8.056   3.702   0.758  1.00  0.00           C  
HETATM   40  N5  UNL     1      -8.072   4.782  -0.163  1.00  0.00           N  
HETATM   41  N6  UNL     1      -7.971   3.888   2.103  1.00  0.00           N  
HETATM   42  C21 UNL     1      -7.955   2.870   2.976  1.00  0.00           C  
HETATM   43  N7  UNL     1      -8.025   1.612   2.526  1.00  0.00           N  
HETATM   44  C22 UNL     1      -8.111   1.348   1.213  1.00  0.00           C  
HETATM   45  C23 UNL     1      -8.889  -2.180   0.297  1.00  0.00           C  
HETATM   46  O13 UNL     1      -9.914  -2.839   1.014  1.00  0.00           O  
HETATM   47  C24 UNL     1      -7.827  -3.225   0.026  1.00  0.00           C  
HETATM   48  O14 UNL     1      -8.303  -4.502   0.199  1.00  0.00           O  
HETATM   49  P3  UNL     1      -8.224  -5.487  -1.143  1.00  0.00           P  
HETATM   50  O15 UNL     1      -9.462  -5.337  -2.012  1.00  0.00           O  
HETATM   51  O16 UNL     1      -6.823  -5.246  -2.073  1.00  0.00           O1-
HETATM   52  O17 UNL     1      -8.159  -7.113  -0.608  1.00  0.00           O1-
HETATM   53  H1  UNL     1      13.483  -1.578   3.082  1.00  0.00           H  
HETATM   54  H2  UNL     1      12.481  -1.268   4.546  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.905  -2.457   3.296  1.00  0.00           H  
HETATM   56  H4  UNL     1      11.099   0.170   3.437  1.00  0.00           H  
HETATM   57  H5  UNL     1      12.536   0.252   2.247  1.00  0.00           H  
HETATM   58  H6  UNL     1      10.229   2.210  -0.501  1.00  0.00           H  
HETATM   59  H7  UNL     1      11.597   1.868   0.563  1.00  0.00           H  
HETATM   60  H8  UNL     1       9.928   3.456   1.573  1.00  0.00           H  
HETATM   61  H9  UNL     1      10.062   1.978   2.588  1.00  0.00           H  
HETATM   62  H10 UNL     1       7.832   1.600   2.267  1.00  0.00           H  
HETATM   63  H11 UNL     1       5.626   2.825   1.097  1.00  0.00           H  
HETATM   64  H12 UNL     1       6.036   1.167   0.599  1.00  0.00           H  
HETATM   65  H13 UNL     1       6.149   1.985  -1.846  1.00  0.00           H  
HETATM   66  H14 UNL     1       5.788   3.617  -1.290  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.568   3.086  -1.390  1.00  0.00           H  
HETATM   68  H16 UNL     1       1.582   1.997  -0.537  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.550   0.837   1.218  1.00  0.00           H  
HETATM   70  H18 UNL     1       1.282  -1.698  -2.595  1.00  0.00           H  
HETATM   71  H19 UNL     1       2.976  -1.198  -2.349  1.00  0.00           H  
HETATM   72  H20 UNL     1       1.866  -1.621  -0.922  1.00  0.00           H  
HETATM   73  H21 UNL     1       2.072   0.121  -3.971  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.316   1.663  -3.535  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.068   1.353  -3.051  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.449  -0.095  -2.807  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.210   1.514  -1.954  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.587  -2.913   1.229  1.00  0.00           H  
HETATM   79  H27 UNL     1      -5.214  -4.095   0.053  1.00  0.00           H  
HETATM   80  H28 UNL     1      -6.849  -3.580   1.850  1.00  0.00           H  
HETATM   81  H29 UNL     1      -8.791  -1.063   2.100  1.00  0.00           H  
HETATM   82  H30 UNL     1      -8.333  -0.230  -1.570  1.00  0.00           H  
HETATM   83  H31 UNL     1      -8.743   4.717  -0.952  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.465   5.628  -0.106  1.00  0.00           H  
HETATM   85  H33 UNL     1      -7.882   3.109   4.034  1.00  0.00           H  
HETATM   86  H34 UNL     1      -9.350  -1.779  -0.611  1.00  0.00           H  
HETATM   87  H35 UNL     1      -9.659  -2.878   1.971  1.00  0.00           H  
HETATM   88  H36 UNL     1      -7.476  -3.129  -1.017  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62
CONECT    9   10   10   11
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67
CONECT   14   15   15   16
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   20   21
CONECT   19   70   71   72
CONECT   20   73   74   75
CONECT   21   22   76   77
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32   78   79
CONECT   32   33   47   80
CONECT   33   34
CONECT   34   35   45   81
CONECT   35   36   44
CONECT   36   37   37   82
CONECT   37   38
CONECT   38   39   39   44
CONECT   39   40   41
CONECT   40   83   84
CONECT   41   42   42
CONECT   42   43   85
CONECT   43   44   44
CONECT   45   46   47   86
CONECT   46   87
CONECT   47   48   88
CONECT   48   49
CONECT   49   50   50   51   52
END

HMDB0304472
     RDKit          3D
propanoyl-CoA
 88 90  0  0  0  0  0  0  0  0999 V2000
   12.4366   -1.5221    3.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -0.3671    2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585   -1.0018    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186   -2.2244    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -0.0624    0.3462 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.6826    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.3293    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1041    1.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    2.5301    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556    3.1154   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    2.2418    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    2.5162   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.2660   -1.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.1084   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.1263   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.0340   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.2127    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    0.2925   -1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -1.1463   -1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9291   -3.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4281   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.0841   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    0.0673   -0.8225 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5866    1.4815   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -0.2539    0.7348 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0289   -0.9853   -1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -2.3843   -1.1253 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7169   -2.7753    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -3.6264   -2.2689 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.1472   -2.1072   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -3.0730    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498   -2.8543    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652   -1.6149    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1969   -1.1548    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    0.1701    0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2567    0.5069   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168    1.8443   -0.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1256    2.4049    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557    3.7016    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0724    4.7821   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9708    3.8879    2.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    2.8699    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251    1.6122    2.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    1.3483    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8885   -2.1801    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9140   -2.8389    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8274   -3.2250    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033   -4.5019    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -5.4872   -1.1428 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4621   -5.3370   -2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -5.2463   -2.0731 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1587   -7.1132   -0.6077 O   0  0  0  0  0  1  0  0  0  0  0  0
   13.4826   -1.5784    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805   -1.2679    4.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9049   -2.4570    3.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990    0.1698    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    0.2519    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    2.2100   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5969    1.8679    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    3.4562    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617    1.9779    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    1.6000    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    2.8246    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    1.1675    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    1.9852   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    3.6168   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.0859   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.9967   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    0.8375    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.6977   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -1.1978   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.6205   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.1213   -3.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    1.6628   -3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.3535   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.0955   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.5144   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -2.9128    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -4.0950    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -3.5803    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7907   -1.0628    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.2295   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432    4.7168   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645    5.6284   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    3.1093    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3504   -1.7786   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6586   -2.8780    1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -3.1289   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  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  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 34 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 36 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
M  CHG  4  25  -1  29  -1  51  -1  52  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(propanoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidic acid	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(propanoylsulphanyl)ethyl]carboximidato}ethyl)butanecarboximidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(propanoylsulphanyl)ethyl]carboximidato}ethyl)butanecarboximidic acid	Generator

Chemical Formula

C₂₄H₃₆N₇O₁₇P₃S

Average Molecular Weight

819.57

Monoisotopic Molecular Weight

819.112319215

IUPAC Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4

InChI Key

QAQREVBBADEHPA-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl 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
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a CoA derivative (PROPIONYL-COA )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.02	ALOGPS
logP	-5.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	172.35 m³·mol⁻¹	ChemAxon
Polarizability	72.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	250.543	32859911
AllCCS	[M+H-H2O]+	250.724	32859911
AllCCS	[M+Na]+	250.252	32859911
AllCCS	[M+NH4]+	250.324	32859911
AllCCS	[M-H]-	249.909	32859911
AllCCS	[M+Na-2H]-	253.118	32859911
AllCCS	[M+HCOO]-	256.727	32859911
DeepCCS	[M+H]+	221.711	30932474
DeepCCS	[M-H]-	219.551	30932474
DeepCCS	[M-2H]-	253.055	30932474
DeepCCS	[M+Na]+	227.451	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031133

KNApSAcK ID

Not Available

Chemspider ID

24784993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245439

PDB ID

Not Available

ChEBI ID

Not Available

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 propanoyl-CoA (HMDB0304472)

MOL for HMDB0304472 (propanoyl-CoA)

3D MOL for HMDB0304472 (propanoyl-CoA)

3D SDF for HMDB0304472 (propanoyl-CoA)

3D-SDF for HMDB0304472 (propanoyl-CoA)

PDB for HMDB0304472 (propanoyl-CoA)

3D PDB for HMDB0304472 (propanoyl-CoA)

SMILES for HMDB0304472 (propanoyl-CoA)

INCHI for HMDB0304472 (propanoyl-CoA)

Structure for HMDB0304472 (propanoyl-CoA)

3D Structure for HMDB0304472 (propanoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices