NP-MRD: Showing NP-Card for squadiolin C (NP0033730)

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Record Information

Version

2.0

Created at

2021-06-20 17:39:59 UTC

Updated at

2021-06-30 00:03:41 UTC

NP-MRD ID

NP0033730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

squadiolin C

Provided By

JEOL Database JEOL Logo

Description

squadiolin C is found in Annona squamosa. squadiolin C was first documented in 2008 (Liaw, C. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

106107  0  0  0  0            999 V2000
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M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119403D          

106107  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[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]

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-20-31(37)32(38)21-16-17-22-33(39)34-24-23-30(42-34)19-14-11-9-10-13-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
RQLJYFJCJLGTPE-ORHBNBJWSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.89

> <EXACT_MASS>
596.465204401

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40752993062476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1R,6R,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
7.706254638000002

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.846748405721105

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.261766338977772

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
169.3432

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1R,6R,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  9 60  1  0
  9 61  1  0
 24 83  1  1
 21 78  1  6
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 32 98  1  1
 34100  1  0
 34101  1  0
 37103  1  1
 36102  1  0
 38104  1  0
 38105  1  0
 38106  1  0
 31 96  1  0
 31 97  1  0
 30 94  1  0
 30 95  1  0
 29 92  1  0
 29 93  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 25 84  1  0
 25 85  1  0
 19 76  1  6
 18 74  1  0
 18 75  1  0
 17 72  1  0
 17 73  1  0
 16 70  1  0
 16 71  1  0
 15 68  1  0
 15 69  1  0
 13 66  1  1
 20 77  1  0
 11 64  1  6
 10 62  1  0
 10 63  1  0
 14 67  1  0
 12 65  1  0
 33 99  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.306  -2.023  -2.789  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.035  -2.573  -4.163  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.510  -4.027  -4.140  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.759  -4.313  -3.299  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.966  -3.457  -3.687  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.290  -3.974  -3.116  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358  -4.121  -1.594  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.131  -2.810  -0.837  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.435  -2.983   0.654  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.042  -1.774   1.512  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.738  -0.463   1.133  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.166  -0.643   1.177  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.393   0.712   2.078  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.225   1.827   1.723  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.926   1.147   2.004  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606   2.292   2.974  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.135   2.702   2.869  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.777   3.794   3.878  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.631   4.365   3.682  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.852   5.363   4.689  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.760   3.328   3.741  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.895   2.569   5.047  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.305   2.035   4.940  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.045   3.119   4.154  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.873   2.583   2.983  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.989   1.623   3.399  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.776   1.056   2.207  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.945   0.286   1.172  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.297  -0.985   1.729  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.328  -1.654   0.746  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.061  -0.850   0.421  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.208  -0.455   1.634  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.155   0.414   1.213  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.658  -1.618   2.485  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.006  -2.737   1.746  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.261  -4.045   1.766  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.329  -4.785   0.886  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.028  -5.494  -0.261  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.525  -3.766   0.361  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.120  -2.556   0.828  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.600  -1.479   0.523  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.035   4.000   3.614  0.00  0.00           O+0
HETATM   43  H   UNK     0       0.736  -1.020  -2.879  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.588  -1.944  -2.165  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.035  -2.660  -2.279  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.860  -2.513  -4.795  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.789  -1.934  -4.636  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.703  -4.341  -5.174  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.306  -4.663  -3.774  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.527  -4.170  -2.239  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.010  -5.374  -3.422  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.810  -2.421  -3.368  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.058  -3.435  -4.780  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.094  -3.303  -3.445  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.507  -4.952  -3.565  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.634  -4.872  -1.256  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.350  -4.515  -1.340  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.778  -2.032  -1.259  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.094  -2.480  -0.965  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.501  -3.202   0.788  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.889  -3.857   1.034  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.287  -2.021   2.553  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.958  -1.652   1.464  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.497  -0.175   0.104  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.388  -1.022   2.046  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.660   0.445   3.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.055   1.439   1.380  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.269   0.302   2.234  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.696   1.477   0.984  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.240   3.159   2.757  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.828   1.974   4.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.928   3.057   1.852  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.507   1.821   3.042  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.497   4.619   3.804  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.885   3.408   4.900  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.682   4.890   2.720  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.792   5.612   4.589  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.677   2.634   2.896  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.827   3.243   5.910  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.149   1.778   5.165  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.296   1.081   4.402  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.760   1.851   5.917  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.675   3.718   4.820  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.304   3.431   2.436  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.191   2.102   2.275  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.589   0.798   3.996  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.691   2.158   4.052  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.568   0.401   2.590  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.281   1.885   1.695  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.195   0.952   0.738  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.607   0.002   0.343  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.778  -0.784   2.670  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.092  -1.701   1.971  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.858  -1.864  -0.192  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.040  -2.629   1.155  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.451  -1.421  -0.290  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.333   0.060  -0.129  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.815   0.167   2.296  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.476  -0.111   0.738  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.926  -1.215   3.197  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.482  -2.027   3.084  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.033  -4.519   2.355  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.280  -5.489   1.462  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.291  -5.955  -0.928  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.704  -6.274   0.104  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.606  -4.793  -0.874  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    4    2   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    8    6   56   57                                             
CONECT    8    7    9   58   59                                             
CONECT    9    8   10   60   61                                             
CONECT   10   11    9   62   63                                             
CONECT   11   13   10   12   64                                             
CONECT   12   11   65                                                       
CONECT   13   15   11   14   66                                             
CONECT   14   13   67                                                       
CONECT   15   16   13   68   69                                             
CONECT   16   17   15   70   71                                             
CONECT   17   18   16   72   73                                             
CONECT   18   19   17   74   75                                             
CONECT   19   21   18   20   76                                             
CONECT   20   19   77                                                       
CONECT   21   42   22   19   78                                             
CONECT   22   21   23   79   80                                             
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   42   83                                             
CONECT   25   26   24   84   85                                             
CONECT   26   27   25   86   87                                             
CONECT   27   26   28   88   89                                             
CONECT   28   27   29   90   91                                             
CONECT   29   30   28   92   93                                             
CONECT   30   31   29   94   95                                             
CONECT   31   32   30   96   97                                             
CONECT   32   31   34   33   98                                             
CONECT   33   32   99                                                       
CONECT   34   32   35  100  101                                             
CONECT   35   34   40   36                                                  
CONECT   36   37   35  102                                                  
CONECT   37   38   39   36  103                                             
CONECT   38   37  104  105  106                                             
CONECT   39   40   37                                                       
CONECT   40   41   35   39                                                  
CONECT   41   40                                                            
CONECT   42   21   24                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  214    0
END

RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
    0.3059   -2.0228   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -2.5727   -4.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -4.0270   -4.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -4.3131   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -3.4568   -3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -3.9742   -3.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -4.1207   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -2.8096   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -2.9835    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424   -1.7743    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.4631    1.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1656   -0.6429    1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    0.7124    2.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2246    1.8268    1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    1.1467    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    2.2919    2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    2.7022    2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    3.7937    3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    4.3653    3.6820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8517    5.3634    4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    3.3280    3.7407 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8946    2.5692    5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    2.0352    4.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    3.1188    4.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8733    2.5826    2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.6230    3.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    1.0563    2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.2858    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -0.9848    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.6544    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -0.8501    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -0.4553    1.6335 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1552    0.4137    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -1.6181    2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.7367    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -4.0448    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -4.7845    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0284   -5.4942   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -3.7659    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -2.5561    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -1.4786    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.0002    3.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₇

Average Mass

596.8900 Da

Monoisotopic Mass

596.46520 Da

IUPAC Name

(5S)-3-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1R,6R,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-3-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1R,6R,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[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]

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-20-31(37)32(38)21-16-17-22-33(39)34-24-23-30(42-34)19-14-11-9-10-13-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34-/m0/s1

InChI Key

RQLJYFJCJLGTPE-ORHBNBJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Annona squamosa	JEOL database	Liaw, C. -C., et al, J. Nat. Prod. 71, 764 (2008)

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	6.33	ALOGPS
logP	7.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	169.34 m³·mol⁻¹	ChemAxon
Polarizability	70.41 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Liaw, C. -C., et al. (2008). Liaw, C. -C., et al, J. Nat. Prod. 71, 764 (2008) . J. Nat. Prod..

Showing NP-Card for squadiolin C (NP0033730)

MOL for NP0033730 (squadiolin C)

3D MOL for NP0033730 (squadiolin C)

3D SDF for NP0033730 (squadiolin C)

3D-SDF for NP0033730 (squadiolin C)

PDB for NP0033730 (squadiolin C)

3D PDB for NP0033730 (squadiolin C)

SMILES for NP0033730 (squadiolin C)

INCHI for NP0033730 (squadiolin C)

Structure for NP0033730 (squadiolin C)

3D Structure for NP0033730 (squadiolin C)