NP-MRD: Showing NP-Card for Propionyl-CoA (NP0044409)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-02-14 20:56:13 UTC

Updated at

2022-03-10 22:22:15 UTC

NP-MRD ID

NP0044409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Propionyl-CoA

Description

Propionyl-CoA, also known as propanoyl-CoA, 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. Propionyl-CoA is a strong basic compound (based on its pKa). Propionyl-CoA is a potentially toxic compound. Propionyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306222023452D          

 57 59  0  0  1  0            999 V2000
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  4  0  0  0
 26 14  2  0  0  0  0
 27  6  1  4  0  0  0
 27 22  2  0  0  0  0
 28 11  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  2  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 13  1  0  0  0  0
 46 23  1  0  0  0  0
 18 47  1  1  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  2  0  0  0  0
 49 47  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 48  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52  8  1  0  0  0  0
 52 15  1  0  0  0  0
 13 53  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  1  0  0  0
 56 19  1  0  0  0  0
 23 57  1  6  0  0  0
M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
   15.0661    0.4462    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271    0.4615    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739    0.4454   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.2921   -2.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986    0.6376   -1.8422 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    0.8657   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9521   -0.3100    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301   -1.4587   -0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019   -1.6221   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071   -2.8130   -1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.6459   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -1.2162    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.2232    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692   -0.3372    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.5437    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.8315    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.5939    1.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.3166   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9556    1.5713   -1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.6358   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.3992   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.3622    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -0.5925   -0.0627 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.0800   -2.0211    0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    0.0507    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.5607   -1.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.9841   -1.6265 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.1660   -0.5058   -2.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -2.6729   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.2747   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.2965   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.8935    0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4741    1.4932    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2637    1.4854    1.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5988    0.9768    0.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5642    0.6673    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6641    0.2233    1.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4043    0.2484   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1618   -0.0916   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4811   -0.5724   -1.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5906    0.0547   -2.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3284    0.5134   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6134    0.8368   -1.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1030    0.7233   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099    0.6676    2.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0292    1.5525    3.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749   -0.1126    1.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4675   -0.4288    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -2.1116    2.2988 P   0  0  1  0  0  5  0  0  0  0  0  0
   -6.3807   -2.7662    1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -2.6405    1.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -2.7028    3.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351    1.2128    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4126    0.7882   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4570   -0.5290    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2069    1.3950    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1735   -0.4417    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2832    1.3555   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    1.6657    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2657    0.0265    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769   -0.6222    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -3.6694   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092    0.2107    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.2356   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -2.0084   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -1.7276    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -2.1027   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    1.6916    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.1609    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.6765   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    2.0126   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.3305   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    2.9260   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    2.3958    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    3.4022    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    0.7816   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -0.6018   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.6079    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0793   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    1.1161   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414   -0.4527   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    1.6316    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4024    2.5523    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5040    0.7467    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7582   -1.4324   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1787   -0.0962   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341    0.6040   -3.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306   -0.0127    2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    2.3553    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.0085    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -3.6275    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937   -3.0110    4.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 23 22  1  6
 23 25  1  0
 23 24  2  0
 23 26  1  0
 27 26  1  6
 27 29  1  0
 27 28  2  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
 49 48  1  1
 49 51  1  0
 49 52  1  0
 49 50  2  0
 47 32  1  0
 44 35  1  0
 44 38  1  0
 16 68  1  1
 17 69  1  0
 15 67  1  0
 12 65  1  0
 12 66  1  0
 11 63  1  0
 11 64  1  0
 10 62  1  0
  7 60  1  0
  7 61  1  0
  6 58  1  0
  6 59  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  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
 25 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  1
 34 83  1  1
 36 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 45 88  1  1
 46 89  1  0
 47 90  1  6
 51 91  1  0
 52 92  1  0
M  END


  Mrv1652306222023452D          

 57 59  0  0  1  0            999 V2000
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  4  0  0  0
 26 14  2  0  0  0  0
 27  6  1  4  0  0  0
 27 22  2  0  0  0  0
 28 11  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  2  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 13  1  0  0  0  0
 46 23  1  0  0  0  0
 18 47  1  1  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  2  0  0  0  0
 49 47  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 48  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52  8  1  0  0  0  0
 52 15  1  0  0  0  0
 13 53  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  1  0  0  0
 56 19  1  0  0  0  0
 23 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/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)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
QAQREVBBADEHPA-UXYNFSPESA-N

> <FORMULA>
C24H40N7O17P3S

> <MOLECULAR_WEIGHT>
823.597

> <EXACT_MASS>
823.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.51583010961124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-5.181083266147958

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
176.83490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.138  30.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.406  32.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.326  32.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.805  30.211   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531  30.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865  30.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  30.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.196  30.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.867  40.991   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.866  34.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.653  45.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.724  46.353   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.200  41.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.197  30.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.471  30.981   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.161  46.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.638  42.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.607  41.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.866  30.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.568  47.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.001  45.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.532  30.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.868  43.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.866  32.521   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      22.729  49.029   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.864  30.981   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.198  30.981   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      23.814  46.592   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      22.246  44.434   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      19.755  47.497   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      19.494  45.019   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       5.197  28.671   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.471  32.521   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.169  42.118   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.199  30.211   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.532  28.671   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.753  39.742   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.814  37.453   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.639  37.567   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.303  37.347   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.763  40.014   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.739  36.371   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.659  36.371   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.867  39.451   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.199  34.831   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.361  43.292   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.927  39.628   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.199  37.911   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      17.783  38.597   0.000  0.00  0.00           P+0
HETATM   50  P   UNK     0      14.533  38.681   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0      13.199  36.371   0.000  0.00  0.00           P+0
HETATM   52  S   UNK     0      -0.137  30.211   0.000  0.00  0.00           S+0
HETATM   53  H   UNK     0      17.281  40.223   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      20.190  40.841   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      18.287  42.641   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.532  31.751   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      20.406  43.693   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4    1   15                                                       
CONECT    5    6   14                                                       
CONECT    6    5   27                                                       
CONECT    7    8   26                                                       
CONECT    8    7   52                                                       
CONECT    9   13   44                                                       
CONECT   10   24   45                                                       
CONECT   11   28   29                                                       
CONECT   12   30   31                                                       
CONECT   13    9   18   46   53                                             
CONECT   14    5   26   32                                                  
CONECT   15    4   33   52                                                  
CONECT   16   20   21   30                                                  
CONECT   17   18   23   34   54                                             
CONECT   18   13   17   47   55                                             
CONECT   19   22   24   35   56                                             
CONECT   20   16   25   28                                                  
CONECT   21   16   29   31                                                  
CONECT   22   19   27   36                                                  
CONECT   23   17   31   46   57                                             
CONECT   24    2    3   10   19                                             
CONECT   25   20                                                            
CONECT   26    7   14                                                       
CONECT   27    6   22                                                       
CONECT   28   11   20                                                       
CONECT   29   11   21                                                       
CONECT   30   12   16                                                       
CONECT   31   12   21   23                                                  
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   49                                                            
CONECT   38   49                                                            
CONECT   39   49                                                            
CONECT   40   50                                                            
CONECT   41   50                                                            
CONECT   42   51                                                            
CONECT   43   51                                                            
CONECT   44    9   50                                                       
CONECT   45   10   51                                                       
CONECT   46   13   23                                                       
CONECT   47   18   49                                                       
CONECT   48   50   51                                                       
CONECT   49   37   38   39   47                                             
CONECT   50   40   41   44   48                                             
CONECT   51   42   43   45   48                                             
CONECT   52    8   15                                                       
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
2-Methylacetyl-CoA	HMDB
2-Methylacetyl-coenzyme A	HMDB
alpha-Methylacetyl-CoA	HMDB
alpha-Methylacetyl-coenzyme A	HMDB
Propanoyl-CoA	HMDB
Propanoyl-coenzyme A	HMDB
Propionyl-coenzyme A	HMDB

Chemical Formula

C₂₄H₄₀N₇O₁₇P₃S

Average Mass

823.5970 Da

Monoisotopic Mass

823.14142 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})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-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

317-66-8

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/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)/t13-,17-,18-,19?,23-/m1/s1

InChI Key

QAQREVBBADEHPA-UXYNFSPESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	-5.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	176.83 m³·mol⁻¹	ChemAxon
Polarizability	72.52 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