NP-MRD: Showing NP-Card for Malyl-CoA (NP0086689)

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Record Information

Version

2.0

Created at

2022-05-11 16:28:15 UTC

Updated at

2022-05-11 16:28:15 UTC

NP-MRD ID

NP0086689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malyl-CoA

Description

Malyl-CoA, also known as L-malyl-CoA or malyl-coenzyme A, 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. Thus, malyl-CoA is considered to be a fatty ester lipid molecule. Malyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218522D          

 56 58  0  0  1  0            999 V2000
    0.4201    3.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    1.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0169    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6007    2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    0.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3141    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    1.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7393    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    5.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.3023    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    1.3663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    2.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.0495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -2.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -3.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -2.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -1.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9703   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 53 55  1  0  0  0  0
 53 56  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -0.1416   -2.3689   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -1.1249   -1.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705   -1.0386   -3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0415   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2517    1.3335   -1.8662 P   0  0  1  0  0  5  0  0  0  0  0  0
   -1.6464    2.5590   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.8474   -3.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    0.6622   -0.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.5848    0.7304 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.4112   -0.8148    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    1.7180    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    0.7074    1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    1.2759    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033    1.3065    2.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7197    1.8440    1.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7426    0.8905    1.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8003    1.1123    0.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4924    2.2543    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4383    2.1270   -0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3270    0.9132   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9866    0.2103   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0336    0.9399   -2.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0096   -0.9627   -0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2766    0.2666   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0716   -0.4323    1.6832 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.2390   -0.1454    3.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -1.2300    4.8731 P   0  0  2  0  0  5  0  0  0  0  0  0
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    6.2646   -1.4201    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.5601   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6655   -0.9437   -1.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    0.0547   -2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934    0.3171   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375    1.4511   -2.1337 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287    1.5983   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1725    2.4119   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3116    1.8359    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1561    1.0253    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3447    3.1295    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5691    2.6260    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9140    2.6926    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  8  1  0
  6  7  2  0
  6  9  1  0
 10  9  1  6
 10 12  1  0
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 10 13  1  0
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 17 18  1  0
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 22 23  1  0
  2 36  1  0
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 47 90  1  0
 47 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  1
 53 95  1  0
 56 96  1  0
M  END


  Mrv0541 02231218522D          

 56 58  0  0  1  0            999 V2000
    0.4201    3.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4201    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0169    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    0.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3141    0.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    1.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7393    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2965   -2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -2.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -1.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9703   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -0.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 53 55  1  0  0  0  0
 53 56  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086689

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19?,23+/m0/s1

> <INCHI_KEY>
HJQWLHMLMCDAEL-NALABAGVSA-N

> <FORMULA>
C25H40N7O20P3S

> <MOLECULAR_WEIGHT>
883.606

> <EXACT_MASS>
883.126166981

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
76.26498116895064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-7.879708468320005

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8206133204911907

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8238529368508805

> <JCHEM_PKA_STRONGEST_BASIC>
4.955026978072297

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
184.43950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-hydroxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.784   5.761   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.147   3.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.898   5.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.784   7.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.322   1.656   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.121   4.016   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.898   7.314   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.247   4.976   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.557   8.091   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.883   1.656   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.586   0.418   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.375   3.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.247   8.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.573   5.761   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.675   0.557   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.811   3.569   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.573   7.314   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -3.254   9.616   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -4.302   0.564   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -6.017   2.543   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.185   2.023   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.768   0.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.317  -0.975   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.355   2.550   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.355  -0.696   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.348   4.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.828   2.543   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -8.348  -3.826   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -6.750  -3.789   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.377  -5.643   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.887  -3.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.423  -3.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.097  -3.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.397  -2.976   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.075  -5.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.068  -2.147   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.063  -3.745   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.397  -1.444   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       0.264  -2.976   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -1.063  -5.277   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.590  -3.745   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.917  -2.976   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.251  -3.745   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       5.577  -2.976   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       4.251  -5.277   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.904  -3.745   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.238  -2.976   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       9.564  -3.738   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      10.891  -2.983   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.218  -3.752   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.891  -1.451   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.544  -2.983   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.878  -3.752   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.544  -1.451   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.870  -5.284   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.204  -2.976   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52   55   56                                                  
CONECT   54   52                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA	HMDB
(3S)-3-Carboxy-3-hydroxypropanoyl-coenzyme A	HMDB
(3S)-3-Carboxy-3-hydroxypropionyl-CoA	HMDB
(3S)-3-Carboxy-3-hydroxypropionyl-coenzyme A	HMDB
L-Malyl-CoA	HMDB
L-Malyl-coenzyme A	HMDB
Malyl-coenzyme A	HMDB
S-(3-Carboxy-3-hydroxypropanoate	HMDB
S-(3-Carboxy-3-hydroxypropanoate) CoA	HMDB
S-(3-Carboxy-3-hydroxypropanoate) coenzyme A	HMDB
S-(3-Carboxy-3-hydroxypropanoic acid	HMDB

Chemical Formula

C₂₅H₄₀N₇O₂₀P₃S

Average Mass

883.6060 Da

Monoisotopic Mass

883.12617 Da

IUPAC Name

(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid

Traditional Name

(2S)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-hydroxy-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O

InChI Identifier

InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19?,23+/m0/s1

InChI Key

HJQWLHMLMCDAEL-NALABAGVSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	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
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Hydroxy fatty acid
Monoalkyl phosphate
Thia fatty acid
Aminopyrimidine
Monosaccharide
Fatty amide
Alkyl phosphate
Phosphoric acid ester
N-acyl-amine
N-substituted imidazole
Pyrimidine
Organic phosphoric acid derivative
Imidolactam
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Carboxamide group
Amino acid
Carbothioic s-ester
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Primary amine
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
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	-0.77	ALOGPS
logP	-7.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	184.44 m³·mol⁻¹	ChemAxon
Polarizability	76.26 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