NP-MRD: Showing NP-Card for Cystochromone F (NP0014463)

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Record Information

Version

2.0

Created at

2021-01-05 23:37:28 UTC

Updated at

2021-07-15 17:17:21 UTC

NP-MRD ID

NP0014463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystochromone F

Provided By

NPAtlas

Description

Cystochromone F is found in Cystobacter sp. MCy9104. Based on a literature review very few articles have been published on Cystochromone F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107073D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107073D          

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 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 32 85  1  6  0  0  0
 34 86  1  6  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  1  0  0  0
 37 91  1  0  0  0  0
 38 92  1  1  0  0  0
 39 93  1  0  0  0  0
 40 94  1  6  0  0  0
 41 95  1  0  0  0  0
 42 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(=O)C2=C(C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-21(35)17-25-19-27(37)29-23(13-9-8-11-15-24(36)14-10-6-5-7-12-16-34(3,4)41)18-26(20-28(29)43-25)44-33-32(40)31(39)30(38)22(2)42-33/h18-22,30-33,35,38-41H,5-17H2,1-4H3/t21-,22+,30+,31-,32-,33+/m1/s1

> <INCHI_KEY>
CCECQTYASQQDFO-XRAPCCOVSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.78

> <EXACT_MASS>
620.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63595241705892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(14-hydroxy-14-methyl-6-oxopentadecyl)-2-[(2R)-2-hydroxypropyl]-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.150524003333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.262601443623549

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213027344328728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2540378652478834

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
166.998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(14-hydroxy-14-methyl-6-oxopentadecyl)-2-[(2R)-2-hydroxypropyl]-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 42 96  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.508  -5.569   0.077  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.646  -4.606   0.321  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.823  -5.351   0.402  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.371  -3.885   1.628  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.077  -3.133   1.555  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.891  -3.733   1.928  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.680  -3.020   1.856  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.619  -3.573   2.200  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.668  -1.728   1.416  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.520  -0.974   1.325  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214  -1.575   1.651  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.578  -2.351   0.527  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.282  -1.413  -0.657  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.345  -2.111  -1.811  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.656  -2.784  -1.525  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.724  -1.899  -1.052  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.796  -1.706   0.155  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.710  -1.231  -1.913  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.807  -0.514  -1.216  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.638  -1.451  -0.407  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.775  -0.796   0.339  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.758  -0.090  -0.550  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.823   0.491   0.384  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.844   1.223  -0.447  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.935   1.822   0.402  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.389   2.813   1.405  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.853   2.617  -0.533  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.685   0.831   1.047  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.654   0.318   0.872  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.856   0.920   0.497  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.847   2.228   0.058  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.952   2.955  -0.344  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.853   3.355  -1.679  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.683   4.408  -1.989  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.148   4.216  -3.436  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.920   4.510  -1.152  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.553   5.720  -1.520  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.650   4.577   0.327  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.468   3.622   0.977  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.176   4.196   0.508  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.872   3.983   1.831  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.965   0.120   0.607  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.907  -1.186   1.056  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.014  -1.894   1.141  0.00  0.00           O+0
HETATM   45  H   UNK     0      -5.538  -5.032  -0.056  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.485  -6.278   0.917  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.765  -6.156  -0.844  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.658  -3.865  -0.480  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.973  -5.798  -0.470  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.184  -3.147   1.766  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.367  -4.566   2.485  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.888  -4.738   2.271  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.519  -0.661   1.735  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.105  -1.996   2.649  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.201  -3.139   0.074  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.389  -2.720   0.906  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.436  -0.645  -0.288  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.169  -0.886  -0.998  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.583  -1.301  -2.563  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.359  -2.776  -2.351  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.524  -3.613  -0.768  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.956  -3.310  -2.471  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.143  -1.946  -2.646  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.136  -0.490  -2.544  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.488  -0.044  -1.974  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.434   0.356  -0.618  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.086  -2.263  -1.037  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.029  -1.963   0.355  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.437  -0.130   1.152  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.341  -1.637   0.827  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.310   0.784  -1.076  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.205  -0.757  -1.306  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.299   1.206   1.051  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.333  -0.310   0.962  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.383   2.042  -1.021  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.333   0.505  -1.142  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.166   3.483   1.797  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.903   2.300   2.280  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.641   3.440   0.865  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.514   1.898  -1.060  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.232   3.222  -1.230  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.430   3.352   0.074  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.291   1.186   1.718  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.741   0.914   0.803  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.876   2.371  -0.272  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.178   5.407  -1.948  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.166   3.118  -3.643  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.363   4.701  -4.080  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.139   4.682  -3.607  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.671   3.710  -1.404  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.510   5.729  -1.299  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.894   5.551   0.777  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.931   3.016   1.533  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.585   5.045   0.102  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.173   3.275   1.910  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.930   0.521   0.333  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49                                                       
CONECT    4    2    5   50   51                                             
CONECT    5    4    6   44                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14   16   61   62                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   63   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   77   78   79                                             
CONECT   27   25   80   81   82                                             
CONECT   28   25   83                                                       
CONECT   29   10   30   84                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40   85                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36   86                                             
CONECT   35   34   87   88   89                                             
CONECT   36   34   37   38   90                                             
CONECT   37   36   91                                                       
CONECT   38   36   39   40   92                                             
CONECT   39   38   93                                                       
CONECT   40   38   41   32   94                                             
CONECT   41   40   95                                                       
CONECT   42   30   43   96                                                  
CONECT   43   42   44    9                                                  
CONECT   44   43    5                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
   -6.5075   -5.5686    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6459   -4.6060    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8230   -5.3507    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3714   -3.8852    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775   -3.1329    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -3.7327    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -3.0204    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -3.5732    2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.7279    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.9739    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.5751    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.3511    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.4131   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.1106   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -2.7843   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.8989   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7101   -1.2314   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6383   -1.4513   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7585   -0.0895   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    0.4905    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    1.2228   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352    1.8224    0.4022 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3890    2.8130    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    2.6171   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    0.8306    1.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    0.3178    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    0.9200    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    2.2277    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    2.9548   -0.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8528    3.3554   -1.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    4.4084   -1.9891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1481    4.2161   -3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201    4.5101   -1.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5533    5.7197   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    4.5773    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4676    3.6218    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    4.1961    0.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8716    3.9830    1.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9070   -1.1859    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139   -1.8935    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7649   -6.1558   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -3.8645   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9728   -5.7977   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8876   -4.7380    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.6610    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.9963    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3891   -2.7200    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.6448   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -0.8856   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -1.3013   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -2.7762   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4881   -0.0436   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0862   -2.2633   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  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
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 10 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
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 40 32  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
 11 53  1  0
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 14 59  1  0
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 21 69  1  0
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 34 86  1  6
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 35 88  1  0
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 42 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7800 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

5-(14-hydroxy-14-methyl-6-oxopentadecyl)-2-[(2R)-2-hydroxypropyl]-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-(14-hydroxy-14-methyl-6-oxopentadecyl)-2-[(2R)-2-hydroxypropyl]-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(O)CC1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C2CCCCCC(=O)CCCCCCCC(C)(C)O

InChI Identifier

InChI=1S/C34H52O10/c1-21(35)17-25-19-27(37)29-23(13-9-8-11-15-24(36)14-10-6-5-7-12-16-34(3,4)41)18-26(20-28(29)43-25)44-33-32(40)31(39)30(38)22(2)42-33/h18-22,30-33,35,38-41H,5-17H2,1-4H3/t21?,22-,30-,31+,32+,33-/m0/s1

InChI Key

CCECQTYASQQDFO-XRAPCCOVSA-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
Cystobacter sp. MCy9104	NPAtlas	26214047

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	3.74	ALOGPS
logP	4.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	167 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

NPA017042

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132555459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cystochromone F (NP0014463)

MOL for NP0014463 (Cystochromone F)

3D MOL for NP0014463 (Cystochromone F)

3D SDF for NP0014463 (Cystochromone F)

3D-SDF for NP0014463 (Cystochromone F)

PDB for NP0014463 (Cystochromone F)

3D PDB for NP0014463 (Cystochromone F)

SMILES for NP0014463 (Cystochromone F)

INCHI for NP0014463 (Cystochromone F)

Structure for NP0014463 (Cystochromone F)

3D Structure for NP0014463 (Cystochromone F)