NP-MRD: Showing NP-Card for Pseudopyronine A (NP0005916)

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Record Information

Version

2.0

Created at

2020-12-09 03:02:02 UTC

Updated at

2021-07-15 16:53:20 UTC

NP-MRD ID

NP0005916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudopyronine A

Provided By

NPAtlas

Description

Pseudopyronine A is found in Pseudomonas. Pseudopyronine A was first documented in 2012 (PMID: 23015823). Based on a literature review a small amount of articles have been published on Pseudopyronine A (PMID: 33089263) (PMID: 26594016).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

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M  END

     RDKit          3D

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  Mrv1652306242118233D          

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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h13,17H,3-12H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
KNHVGVOCIWZQPY-UHFFFAOYSA-N

> <FORMULA>
C16H28O3

> <MOLECULAR_WEIGHT>
268.397

> <EXACT_MASS>
268.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05970332446933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-3-hexyl-4-hydroxy-6-pentyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.816925657666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.343703583529831

> <JCHEM_PKA_STRONGEST_BASIC>
-6.968084375200984

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.113

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3-hexyl-4-hydroxy-6-pentyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -6.1868   -0.1392   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.0921    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.7884    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.7478    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.2408   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.0816   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.3431   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.6058   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -1.8368   -1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.3762   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.0299   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1929    1.4936   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4222    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.0791    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.7891    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -0.1159    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.8381    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.6398   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.5463   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.8297   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    0.1119    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -0.4940   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.1068    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -2.1612    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -1.5702    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.1495    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.7690   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.5788    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.0958   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    1.2655   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    0.7906   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.9359   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -2.6074   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -1.1445   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.5724    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.1867   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9460   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    2.5583   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    2.0550    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.9096    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.4710    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.1803    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -1.7423    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -1.0191    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.2232   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.8496    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.6887    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  6
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.187  -0.139  -0.137  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.524  -1.092   0.788  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.129  -0.788   1.189  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.089  -0.748   0.138  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.247   0.241  -0.964  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.021   0.082  -1.869  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.764   0.343  -1.126  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.153  -0.606  -1.026  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.072  -1.837  -1.627  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.451  -0.376  -0.256  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.841   1.030  -0.479  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.193   1.494  -0.141  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.724   1.422   1.221  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.908   0.079   1.837  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.866  -0.789   1.019  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.220  -0.116   0.937  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.793   1.838   0.094  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.453   1.640  -0.539  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.332   2.546  -0.624  0.00  0.00           O+0
HETATM   20  H   UNK     0      -5.654   0.830  -0.149  0.00  0.00           H+0
HETATM   21  H   UNK     0      -7.248   0.112   0.214  0.00  0.00           H+0
HETATM   22  H   UNK     0      -6.346  -0.494  -1.170  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.136  -1.107   1.743  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.596  -2.161   0.422  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.780  -1.570   1.939  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.126   0.150   1.810  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.018  -1.769  -0.345  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.101  -0.579   0.668  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.093  -0.096  -1.634  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.349   1.266  -0.608  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.175   0.791  -2.709  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.041  -0.936  -2.307  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.288  -2.607  -1.005  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.159  -1.145  -0.601  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.123  -0.572   0.814  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.712   1.187  -1.620  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.905   0.946  -0.861  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.269   2.558  -0.568  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.108   2.055   1.931  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.758   1.910   1.193  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.995  -0.471   1.982  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.379   0.180   2.877  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.003  -1.742   1.565  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.455  -1.019   0.021  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.401   0.223  -0.097  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.040  -0.850   1.191  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.314   0.689   1.693  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33                                                       
CONECT   10    8   11   34   35                                             
CONECT   11   10   12   17   36                                             
CONECT   12   11   13   37   38                                             
CONECT   13   12   14   39   40                                             
CONECT   14   13   15   41   42                                             
CONECT   15   14   16   43   44                                             
CONECT   16   15   45   46   47                                             
CONECT   17   11   18                                                       
CONECT   18   17   19    7                                                  
CONECT   19   18                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

RDKit          3D

47 47  0  0  0  0  0  0  0  0999 V2000
   -6.1868   -0.1392   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.0921    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.7884    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.7478    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.2408   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.0816   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.3431   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.6058   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -1.8368   -1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.3762   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.0299   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1929    1.4936   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4222    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    0.0791    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.7891    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -0.1159    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.8381    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.6398   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.5463   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538    0.8297   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    0.1119    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -0.4940   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -1.1068    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -2.1612    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -1.5702    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.1495    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.7690   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.5788    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.0958   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    1.2655   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    0.7906   -2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.9359   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -2.6074   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -1.1445   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.5724    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.1867   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9460   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    2.5583   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076    2.0550    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.9096    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.4710    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.1803    2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -1.7423    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -1.0191    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.2232   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -0.8496    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.6887    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 18  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  6
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₃

Average Mass

268.3970 Da

Monoisotopic Mass

268.20384 Da

IUPAC Name

(6S)-3-hexyl-4-hydroxy-6-pentyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6S)-3-hexyl-4-hydroxy-6-pentyl-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCC1=C(O)CC(CCCCC)OC1=O

InChI Identifier

InChI=1S/C16H28O3/c1-3-5-7-9-11-14-15(17)12-13(19-16(14)18)10-8-6-4-2/h13,17H,3-12H2,1-2H3

InChI Key

KNHVGVOCIWZQPY-UHFFFAOYSA-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
Pseudomonas	NPAtlas	15974619

Species Where Detected

Species Name	Source	Reference
Pseudomonas sp. F92S91	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	4.71	ALOGPS
logP	4.82	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.34	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.11 m³·mol⁻¹	ChemAxon
Polarizability	32.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001300

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042867

Chemspider ID

14259467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54715089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gayyur, Choudhary S, Saxena A, Ghosh N: Gold-catalyzed homo- and cross-annulation of alkynyl carboxylic acids: a facile access to substituted 4-hydroxy 2H-pyrones and total synthesis of pseudopyronine A. Org Biomol Chem. 2020 Nov 4;18(42):8716-8723. doi: 10.1039/d0ob01700k. [PubMed:33089263 ]
Preindl J, Jouvin K, Laurich D, Seidel G, Furstner A: Gold- or Silver-Catalyzed Syntheses of Pyrones and Pyridine Derivatives: Mechanistic and Synthetic Aspects. Chemistry. 2016 Jan 4;22(1):237-47. doi: 10.1002/chem.201503403. Epub 2015 Nov 23. [PubMed:26594016 ]
Grundmann F, Dill V, Dowling A, Thanwisai A, Bode E, Chantratita N, Ffrench-Constant R, Bode HB: Identification and isolation of insecticidal oxazoles from Pseudomonas spp. Beilstein J Org Chem. 2012;8:749-52. doi: 10.3762/bjoc.8.85. Epub 2012 May 18. [PubMed:23015823 ]

Showing NP-Card for Pseudopyronine A (NP0005916)

MOL for NP0005916 (Pseudopyronine A)

3D MOL for NP0005916 (Pseudopyronine A)

3D SDF for NP0005916 (Pseudopyronine A)

3D-SDF for NP0005916 (Pseudopyronine A)

PDB for NP0005916 (Pseudopyronine A)

3D PDB for NP0005916 (Pseudopyronine A)

SMILES for NP0005916 (Pseudopyronine A)

INCHI for NP0005916 (Pseudopyronine A)

Structure for NP0005916 (Pseudopyronine A)

3D Structure for NP0005916 (Pseudopyronine A)