NP-MRD: Showing NP-Card for Chrysogeside A (NP0009808)

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Record Information

Version

2.0

Created at

2021-01-05 19:23:46 UTC

Updated at

2021-07-15 17:04:19 UTC

NP-MRD ID

NP0009808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysogeside A

Provided By

NPAtlas

Description

Chrysogeside a is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chrysogeside A is found in Penicillium and Penicillium chrysogenum. Based on a literature review very few articles have been published on Chrysogeside a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

123123  0  0  0  0            999 V2000
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   -8.2956    2.4160    2.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120343D          

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M  END
> <DATABASE_ID>
NP0009808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h18,20,26-29,32-38,40,42-47H,3-17,19,21-25,30-31H2,1-2H3,(H,41,48)/b20-18-,28-26+,29-27+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

> <INCHI_KEY>
ZSSGCZVAMMVAPO-CTUXNYLFSA-N

> <FORMULA>
C40H73NO9

> <MOLECULAR_WEIGHT>
712.022

> <EXACT_MASS>
711.528532935

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.47976298512874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,8-dien-2-yl]octadec-3-enamide

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.655517724000004

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.558990003291594

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.999778371890164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
201.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysogeside A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
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    9.1960    1.4516   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    2.2794   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -9.649   4.723  -3.836  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.816   4.614  -2.322  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.504   4.176  -1.773  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.541   4.041  -0.272  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.553   3.040   0.182  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.570   2.906   1.661  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.296   2.416   2.293  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.934   1.085   1.800  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.787   0.821   1.211  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.691   1.765   0.949  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.395   1.275   1.637  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.037  -0.068   1.076  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.893  -0.228   0.467  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.485  -1.522  -0.105  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.474  -1.301  -1.078  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.841  -2.445   0.921  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.865  -3.022   1.842  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.868  -3.614   1.075  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.842  -4.208   1.840  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.800  -5.580   1.568  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.031  -5.904   0.260  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.814  -6.631  -0.293  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.597  -7.803   0.459  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.348  -4.765  -0.649  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.955  -5.344  -1.795  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.323  -3.779  -0.057  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.020  -2.498  -0.571  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.192  -3.688   1.442  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.226  -4.387   2.083  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.719  -1.816   1.554  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.596  -2.140   1.155  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.808  -2.982   0.235  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.773  -1.483   1.821  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.267  -0.700   2.867  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.366  -0.528   0.853  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.584  -0.690   0.386  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.186   0.284  -0.599  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.427   0.938  -0.092  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.490  -0.078   0.196  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.886  -0.877  -1.002  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.419  -0.096  -2.153  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.691   0.689  -1.734  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.196   1.452  -2.905  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.404   2.279  -2.778  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.434   3.429  -1.876  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.271   3.385  -0.429  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.208   2.642   0.430  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.351   1.177   0.274  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.390   0.729   1.326  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.706   1.416   1.095  0.00  0.00           C+0
HETATM   51  H   UNK     0      -9.410   3.684  -4.186  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.539   5.130  -4.316  0.00  0.00           H+0
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HETATM   59  H   UNK     0      -7.506   3.829   0.042  0.00  0.00           H+0
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HETATM   61  H   UNK     0     -10.562   3.447  -0.110  0.00  0.00           H+0
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HETATM   63  H   UNK     0      -9.777   3.908   2.093  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.526   3.190   2.204  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.500   2.327   3.389  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.684   0.290   1.948  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.673  -0.238   0.890  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.840   2.792   1.262  0.00  0.00           H+0
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HETATM   70  H   UNK     0      -3.582   1.980   1.385  0.00  0.00           H+0
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HETATM   76  H   UNK     0      -1.441  -3.303   0.292  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.391  -3.841   2.441  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.269  -2.290   2.567  0.00  0.00           H+0
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HETATM   82  H   UNK     0      -2.914  -5.965  -0.208  0.00  0.00           H+0
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HETATM   90  H   UNK     0      -0.840  -1.103   2.327  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.542  -2.195   2.127  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.838  -0.866   3.648  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.777   0.314   0.532  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.188  -1.526   0.693  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.392  -0.205  -1.568  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.435   1.101  -0.770  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.164   1.399   0.895  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.747   1.764  -0.733  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.062  -0.794   0.934  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.389   0.370   0.649  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.693  -1.597  -0.686  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.055  -1.517  -1.359  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.754  -0.787  -2.929  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.675   0.595  -2.584  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.410  -0.096  -1.385  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.363   1.262  -0.867  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.332   2.048  -3.372  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.380   0.687  -3.739  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.583   2.763  -3.841  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.349   1.647  -2.742  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.611   4.152  -2.283  0.00  0.00           H+0
HETATM  112  H   UNK     0      11.354   4.062  -2.169  0.00  0.00           H+0
HETATM  113  H   UNK     0      10.355   4.485  -0.048  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.215   3.152  -0.106  0.00  0.00           H+0
HETATM  115  H   UNK     0      12.232   3.139   0.463  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.849   2.808   1.503  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.402   0.691   0.632  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.696   0.794  -0.675  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.452  -0.359   1.389  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.012   1.084   2.315  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.850   2.284   1.769  0.00  0.00           H+0
HETATM  122  H   UNK     0      13.801   1.757   0.028  0.00  0.00           H+0
HETATM  123  H   UNK     0      14.513   0.669   1.314  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66                                                  
CONECT    9    8   10   67                                                  
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16   74                                             
CONECT   15   14   75                                                       
CONECT   16   14   17   30   76                                             
CONECT   17   16   18   77   78                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   79                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   80                                             
CONECT   22   21   23   81   82                                             
CONECT   23   22   83                                                       
CONECT   24   21   25   26   84                                             
CONECT   25   24   85                                                       
CONECT   26   24   27   28   86                                             
CONECT   27   26   87                                                       
CONECT   28   26   29   19   88                                             
CONECT   29   28   89                                                       
CONECT   30   16   31   90                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   91                                             
CONECT   34   33   92                                                       
CONECT   35   33   36   93                                                  
CONECT   36   35   37   94                                                  
CONECT   37   36   38   95   96                                             
CONECT   38   37   39   97   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   40   42  103  104                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   44  107  108                                             
CONECT   44   43   45  109  110                                             
CONECT   45   44   46  111  112                                             
CONECT   46   45   47  113  114                                             
CONECT   47   46   48  115  116                                             
CONECT   48   47   49  117  118                                             
CONECT   49   48   50  119  120                                             
CONECT   50   49  121  122  123                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  246    0
END

RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
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   10.3555    4.4853   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6958    0.7939   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517   -0.3587    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121    1.0837    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8496    2.2843    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8011    1.7569    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5128    0.6687    1.3144 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

Not Available

Chemical Formula

C₄₀H₇₃NO₉

Average Mass

712.0220 Da

Monoisotopic Mass

711.52853 Da

IUPAC Name

(2R,3E)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-4,8-dien-2-yl]octadec-3-enamide

Traditional Name

chrysogeside A

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC\C=C\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCC

InChI Identifier

InChI=1S/C40H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h18,20,26-29,32-38,40,42-47H,3-17,19,21-25,30-31H2,1-2H3,(H,41,48)/b20-18-,28-26+,29-27+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

InChI Key

ZSSGCZVAMMVAPO-CTUXNYLFSA-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
Penicillium	NPAtlas	21381678
Penicillium chrysogenum	LOTUS Database	35616633

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	6.62	ALOGPS
logP	7.66	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	201.76 m³·mol⁻¹	ChemAxon
Polarizability	84.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012575

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26631724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355808

PDB ID

Not Available

ChEBI ID

68069

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrysogeside A (NP0009808)

MOL for NP0009808 (Chrysogeside A)

3D MOL for NP0009808 (Chrysogeside A)

3D SDF for NP0009808 (Chrysogeside A)

3D-SDF for NP0009808 (Chrysogeside A)

PDB for NP0009808 (Chrysogeside A)

3D PDB for NP0009808 (Chrysogeside A)

SMILES for NP0009808 (Chrysogeside A)

INCHI for NP0009808 (Chrysogeside A)

Structure for NP0009808 (Chrysogeside A)

3D Structure for NP0009808 (Chrysogeside A)