NP-MRD: Showing NP-Card for Pullularin F (NP0010979)

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Record Information

Version

2.0

Created at

2021-01-05 20:45:46 UTC

Updated at

2021-07-15 17:07:38 UTC

NP-MRD ID

NP0010979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pullularin F

Provided By

NPAtlas

Description

Pullularin F is found in Clonostachys. Based on a literature review very few articles have been published on Pullularin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

103105  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121353D          

103105  0  0  0  0            999 V2000
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 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
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  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
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  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 22 11  1  0  0  0  0
 40 36  1  0  0  0  0
 51 46  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  6  0  0  0
  8 62  1  0  0  0  0
  9 63  1  6  0  0  0
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 48100  1  0  0  0  0
 49101  1  0  0  0  0
 50102  1  0  0  0  0
 51103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(O[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)/t25-,29-,30-,31-,32+,33-/m0/s1

> <INCHI_KEY>
HGRKCBGERCWAPT-AJLYFVEGSA-N

> <FORMULA>
C38H52N4O9

> <MOLECULAR_WEIGHT>
708.853

> <EXACT_MASS>
708.37342927

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.31596533138656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S)-2-[(2S)-3-hydroxy-2-{[(2S)-1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-methylpropanamido]-3-methylpentanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.679817615000001

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.000695175059354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7879397519429787

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8445807924132582

> <JCHEM_POLAR_SURFACE_AREA>
185.80999999999997

> <JCHEM_REFRACTIVITY>
190.57489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S)-2-[(2S)-3-hydroxy-2-{[(2S)-1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-methylpropanamido]-3-methylpentanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.0104    1.8840    4.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.2520    4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    1.1836    3.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5195    0.1574    4.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.7252    2.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5823    0.0884    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7263   -0.5624    2.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1245    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0419   -0.5941    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -1.0529    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 18 19  1  0
 18 20  1  0
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 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
 51103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.010   1.884   4.215  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.593   2.252   4.010  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.596   1.184   3.769  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.520   0.157   4.858  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.485   0.725   2.374  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.582   0.088   1.678  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.459   0.140   0.378  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.726  -0.562   2.096  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.728  -1.125   1.158  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.042  -0.594   1.633  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.138  -1.053   0.782  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.468  -0.277  -0.327  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.509  -0.666  -1.154  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.252  -1.778  -0.958  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.300  -2.214  -1.742  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.752  -1.502  -2.844  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.357  -0.213  -2.419  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.636   0.024  -2.722  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.254   1.310  -2.301  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.406  -0.974  -3.470  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.923  -2.571   0.164  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.870  -2.170   0.994  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.623  -2.596   1.215  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.825  -3.146   2.003  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.407  -3.370   0.397  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.835   0.210   2.080  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.186  -1.119   2.673  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.791   0.812   1.287  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.953   0.108   1.343  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.886   1.970   0.421  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.044   3.151   0.549  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.166   3.873   1.749  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.335   2.360   0.447  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.313   1.760  -0.321  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.928   0.801  -1.085  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.736   2.143  -0.312  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.192   2.510   1.103  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.053   1.294   1.496  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.772   1.081   0.170  0.00  0.00           C+0
HETATM   40  N   UNK     0      -6.653   1.175  -0.811  0.00  0.00           N+0
HETATM   41  C   UNK     0      -6.679   0.342  -1.961  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.761   0.446  -2.806  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.745  -0.655  -2.206  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.375  -1.470  -3.294  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.091  -0.025  -2.539  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.030  -1.146  -2.725  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.242  -1.763  -3.926  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.145  -2.825  -4.042  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.850  -3.277  -2.921  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.627  -2.646  -1.716  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.739  -1.608  -1.623  0.00  0.00           C+0
HETATM   52  H   UNK     0       3.583   2.697   4.764  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.535   1.813   3.246  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.136   0.922   4.747  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.307   2.943   4.851  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.578   2.963   3.117  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.421   1.745   3.925  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.849   0.690   5.802  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.487  -0.224   5.084  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.193  -0.689   4.740  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.445   1.758   1.809  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.937  -0.711   3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.460  -0.839   0.116  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.182  -1.000   2.676  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.004   0.518   1.763  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.918   0.611  -0.534  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.695  -0.029  -2.019  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.870  -1.294  -3.503  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.503  -2.135  -3.372  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.831   0.538  -1.875  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.313   1.352  -2.674  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.209   1.447  -1.200  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.702   2.156  -2.766  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.415  -0.551  -3.699  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.480  -1.935  -2.931  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.935  -1.177  -4.465  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.490  -3.448   0.341  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.624  -2.795   1.869  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.886  -4.221   0.741  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.303  -1.590   3.107  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.512  -1.700   1.781  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.977  -0.927   3.389  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.732   1.571  -0.658  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.429   3.968  -0.206  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.007   3.060   0.194  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.760   3.349   2.338  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.537   3.134   1.103  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.846   3.090  -0.892  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.886   3.379   1.105  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.380   2.667   1.804  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.373   0.445   1.665  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.719   1.514   2.333  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.232   0.089   0.167  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.461   1.908   0.004  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.848  -1.301  -1.316  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.678  -2.406  -3.124  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.021   0.543  -3.497  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.471   0.640  -1.770  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.719  -1.450  -4.825  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.315  -3.313  -4.984  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.539  -4.104  -3.062  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.181  -3.002  -0.850  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.576  -1.121  -0.661  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   26   61                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   62                                                  
CONECT    9    8   10   23   63                                             
CONECT   10    9   11   64   65                                             
CONECT   11   10   12   22                                                  
CONECT   12   11   13   66                                                  
CONECT   13   12   14   67                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   70                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   71   72   73                                             
CONECT   20   18   74   75   76                                             
CONECT   21   14   22   77                                                  
CONECT   22   21   11   78                                                  
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   79                                                       
CONECT   26    5   27   28                                                  
CONECT   27   26   80   81   82                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   86                                                       
CONECT   33   30   34   87                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   36                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   95                                             
CONECT   44   43   96                                                       
CONECT   45   43   46   97   98                                             
CONECT   46   45   47   51                                                  
CONECT   47   46   48   99                                                  
CONECT   48   47   49  100                                                  
CONECT   49   48   50  101                                                  
CONECT   50   49   51  102                                                  
CONECT   51   50   46  103                                                  
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  210    0
END

RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.0104    1.8840    4.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.2520    4.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    1.1836    3.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5195    0.1574    4.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.7252    2.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5823    0.0884    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    0.1398    0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.5624    2.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.1245    1.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0419   -0.5941    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -1.0529    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2768   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.6660   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -1.7784   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   -2.2139   -1.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -1.5015   -2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568   -0.2130   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364    0.0242   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2540    1.3098   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   -0.9743   -3.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -2.5705    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697   -2.1695    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.5959    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -3.1460    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -3.3703    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.2099    2.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.1186    2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.8124    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.1080    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    1.9705    0.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0438    3.1510    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    3.8727    1.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.3602    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    1.7602   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279    0.8007   -1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363    2.1427   -0.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1923    2.5100    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0533    1.2939    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724    1.0810    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    1.1752   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.3415   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    0.4464   -2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447   -0.6551   -2.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3748   -1.4703   -3.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0905   -0.0252   -2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0296   -1.1461   -2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2423   -1.7625   -3.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1449   -2.8250   -4.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8503   -3.2766   -2.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6274   -2.6463   -1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7393   -1.6082   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    2.6967    4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.8128    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.9218    4.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    2.9429    4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    2.9632    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    1.7450    3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.6898    5.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -0.2238    5.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S,3S)-1-hydroxy-2-[(2S)-3-hydroxy-2-({hydroxy[(2S)-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-N-methylpropanamido]-3-methylpentylidene]amino}-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate	Generator

Chemical Formula

C₃₈H₅₂N₄O₉

Average Mass

708.8530 Da

Monoisotopic Mass

708.37343 Da

IUPAC Name

(2S)-2-[(3S)-2-[(2S)-3-hydroxy-2-{[(2S)-1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-methylpropanamido]-3-methylpentanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

Traditional Name

(2S)-2-[(3S)-2-[(2S)-3-hydroxy-2-{[(2S)-1-[(2R)-2-hydroxy-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-N-methylpropanamido]-3-methylpentanamido]-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(O)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(OCC=C(C)C)C=C1)C(O)=O

InChI Identifier

InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)/t25-,29-,30-,31-,32?,33-/m0/s1

InChI Key

HGRKCBGERCWAPT-AJLYFVEGSA-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
Clonostachys	NPAtlas	22822358

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	2.68	ALOGPS
logP	2.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.81 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190.57 m³·mol⁻¹	ChemAxon
Polarizability	78.32 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

External Links

NPAtlas ID

NPA000226

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pullularin F (NP0010979)

MOL for NP0010979 (Pullularin F)

3D MOL for NP0010979 (Pullularin F)

3D SDF for NP0010979 (Pullularin F)

3D-SDF for NP0010979 (Pullularin F)

PDB for NP0010979 (Pullularin F)

3D PDB for NP0010979 (Pullularin F)

SMILES for NP0010979 (Pullularin F)

INCHI for NP0010979 (Pullularin F)

Structure for NP0010979 (Pullularin F)

3D Structure for NP0010979 (Pullularin F)