NP-MRD: Showing NP-Card for R-Methylmalonyl-CoA (NP0086923)

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Record Information

Version

2.0

Created at

2022-05-11 16:34:46 UTC

Updated at

2022-05-11 16:34:47 UTC

NP-MRD ID

NP0086923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

R-Methylmalonyl-CoA

Description

R-Methylmalonyl-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. R-Methylmalonyl-CoA is a strong basic compound (based on its pKa). Within humans, R-methylmalonyl-CoA participates in a number of enzymatic reactions. In particular, R-methylmalonyl-CoA can be biosynthesized from S-methylmalonyl-CoA through its interaction with the enzyme methylmalonyl-CoA epimerase, mitochondrial. In addition, R-methylmalonyl-CoA can be converted into succinyl-CoA; which is mediated by the enzyme methylmalonyl-CoA mutase, mitochondrial. Methylmalonyl-CoA is formed from propionyl-CoA by propionyl-CoA carboxylase by help of biotin (vitamin B7). In humans, R-methylmalonyl-CoA is involved in threonine and 2-oxobutanoate degradation. R-Methylmalonyl-CoA is a potentially toxic compound. Methylmalonyl-CoA is the thioester consisting of coenzyme A linked to methylmalonic acid. It is an important intermediate in the biosynthesis of many organic compounds as well as in the process of carbon assimilation. In this way, it enters the Krebs cycle. It is converted into succinyl-CoA by methylmalonyl-CoA mutase, in a reaction that requires vitamin B12 as a cofactor.

Structure

MOL 3D MOL SDF PDB SMILES InChI

MCPA-CoA.mol
  Mrv0541 02231219272D          

 55 57  0  0  0  0            999 V2000
    5.5816   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7286   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -0.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    0.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.1121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.1253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8486    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -2.4331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 11  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 46 47  2  0  0  0  0
 45 46  1  0  0  0  0
 44 45  1  0  0  0  0
 41 43  1  0  0  0  0
 39 40  1  0  0  0  0
 36 38  1  0  0  0  0
 31 35  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
  4 19  1  0  0  0  0
  2  5  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
  2 48  1  0  0  0  0
  1 46  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  1  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   14.1798   -2.2915   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313   -1.0381   -1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4207   -0.2717   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2612    0.9146   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6730   -0.8591   -0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0114   -0.2235   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468   -0.6837   -0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7370    1.3538   -1.8131 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    1.9390   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0316    1.0221   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.4279   -1.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    0.7512   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6349   -0.1980   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1496   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.2894   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306    0.5684   -1.5039 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    0.4115   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.0394    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6483    0.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2979    0.6471    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -0.5367    0.1641 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9946   -1.7786    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.5950   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.3927    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -1.4781    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.2661    1.6245 P   0  0  2  0  0  5  0  0  0  0  0  0
   -2.1794   -2.3862    2.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.5646    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2370    2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    1.1352    1.7826 P   0  0  1  0  0  5  0  0  0  0  0  0
   -4.2113    1.7126    3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.3975    0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    0.2711    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    0.2596    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9818   -0.4737    0.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1531   -0.3638    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7785    0.7772    1.1227 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2253    0.7600    1.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1142    1.6510    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3470    1.2775    1.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1775    0.1670    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0987   -0.6230    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4608   -0.2345    2.6298 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6713   -1.6963    3.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3549   -2.0307    3.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4407   -1.2882    2.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8490   -0.1893    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5134    0.8462   -0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2194    2.1556   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127   -0.0429   -0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6354   -1.1420   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6875   -1.1855   -2.7151 P   0  0  2  0  0  5  0  0  0  0  0  0
   -5.2541   -1.4265   -2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233    0.2850   -3.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354   -2.4675   -3.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312   -2.4821   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   -3.1532   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7205   -2.1342    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -1.3020   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7436   -1.8692   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0653    1.8658   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    2.9911   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -0.0130   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    1.0305   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772    2.2395   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.2241   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    1.0713   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.7864   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.4985   -3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    0.8871   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.5641    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.5689    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.5323    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -2.3859    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.4076   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9042   -1.0966   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0030    3.2700    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8102    0.6192   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -2.4393   -3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  3  4  2  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 26 25  1  6
 26 28  1  0
 26 27  2  0
 26 29  1  0
 30 29  1  1
 30 32  1  0
 30 31  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 52 51  1  1
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 52 55  1  0
 52 53  2  0
 37 38  1  0
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 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
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 50 35  1  0
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 47 41  1  0
  1 56  1  0
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  2 59  1  6
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 22 74  1  0
 22 75  1  0
 23 76  1  0
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 32 82  1  0
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 50 93  1  6
 54 94  1  0
 55 95  1  0
 39 87  1  0
 43 88  1  0
 43 89  1  0
 45 90  1  0
M  END

MCPA-CoA.mol
  Mrv0541 02231219272D          

 55 57  0  0  0  0            999 V2000
    5.5816   -2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7286   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356    0.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -0.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    0.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.1121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.1253    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8486    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -2.4331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 11  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 46 47  2  0  0  0  0
 45 46  1  0  0  0  0
 44 45  1  0  0  0  0
 41 43  1  0  0  0  0
 39 40  1  0  0  0  0
 36 38  1  0  0  0  0
 31 35  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
  4 19  1  0  0  0  0
  2  5  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
  2 48  1  0  0  0  0
  1 46  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  1  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16?,17?,18+,22?/m1/s1

> <INCHI_KEY>
MZFOKIKEPGUZEN-YLYUOEEYSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.39989820890145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(2-{3-[(2R)-3-[({[({[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-methyl-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-6.544466738792172

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8294145182459967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999

> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
183.12660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2-{3-[(2R)-3-{[({[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-methyl-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MCPA-CoA.mol                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      10.419  -5.005   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.093  -3.453   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -5.569   0.504   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.664  -0.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.569  -1.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.034  -1.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.034   0.028   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.280  -2.418   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -9.744   2.949   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.280   2.473   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -8.280   0.933   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.744   0.457   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.371  -0.950   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -11.902  -1.111   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -12.808   0.135   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -12.181   1.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.650   1.703   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -13.086   2.787   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.124  -0.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.354  -2.076   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -0.814  -2.076   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -0.814  -3.616   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.726  -2.076   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.814  -0.536   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       0.520   0.234   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       1.290  -1.100   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.853   1.004   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.250   1.568   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.520   2.901   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.250   4.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.083   5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.584   3.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.020   5.568   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.083   6.545   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.417   4.235   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.417   2.695   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       3.751   5.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.751   1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.751   0.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.084  -0.385   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.084  -1.925   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       6.418   0.385   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.418  -2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.418  -4.235   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       7.752  -5.005   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0       9.085  -4.235   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.085  -2.695   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      -6.182  -4.542   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      -7.271  -3.453   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.271  -5.631   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.093  -5.631   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.753  -4.235   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.419  -6.545   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.086  -5.005   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.753  -2.695   0.000  0.00  0.00           O+0
CONECT    1   46   52   53                                                  
CONECT    2    5   48                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    2                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    3   11                                                  
CONECT    8    6                                                            
CONECT    9   10   17                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    7                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    9   12                                                  
CONECT   18   16                                                            
CONECT   19   20    4                                                       
CONECT   20   21   19                                                       
CONECT   21   22   23   24   20                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   21                                                       
CONECT   25   26   27   28   24                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   29   25                                                       
CONECT   29   30   28                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30   34   35                                                  
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
CONECT   35   36   37   31                                                  
CONECT   36   35   38                                                       
CONECT   37   35                                                            
CONECT   38   39   36                                                       
CONECT   39   38   40                                                       
CONECT   40   41   42   39                                                  
CONECT   41   40   43                                                       
CONECT   42   40                                                            
CONECT   43   44   41                                                       
CONECT   44   43   45                                                       
CONECT   45   46   44                                                       
CONECT   46   47   45    1                                                  
CONECT   47   46                                                            
CONECT   48   49   50   51    2                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52    1   54   55                                                  
CONECT   53    1                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀N₇O₁₉P₃S

Average Mass

867.6070 Da

Monoisotopic Mass

867.13125 Da

IUPAC Name

(2R)-3-[(2-{3-[(2R)-3-[({[({[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-methyl-3-oxopropanoic acid

Traditional Name

(2R)-3-[(2-{3-[(2R)-3-{[({[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-methyl-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16?,17?,18+,22?/m1/s1

InChI Key

MZFOKIKEPGUZEN-YLYUOEEYSA-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
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
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	-0.6	ALOGPS
logP	-6.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	183.13 m³·mol⁻¹	ChemAxon
Polarizability	76.4 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