NP-MRD: Showing NP-Card for Atranone I (NP0030282)

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Record Information

Version

2.0

Created at

2021-06-19 21:40:57 UTC

Updated at

2021-06-29 23:58:09 UTC

NP-MRD ID

NP0030282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atranone I

Provided By

JEOL Database JEOL Logo

Description

Atranone I belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Atranone I is found in Stachybotrys chartarum. Atranone I was first documented in 2003 ( Hinkley, S. F., et al.). Based on a literature review very few articles have been published on Atranone I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123403D          

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M  END

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M  END


  Mrv1652306192123403D          

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   -0.1902    0.3756    4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -2.0574    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.9289    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -2.5395    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -2.2768    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.7598   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.4865   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -0.8816   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6822    3.4115    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0748    4.2398   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.3802    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.3602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.8155    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    2.0206    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    3.4426    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.3203   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 15  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27  2  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
 19 21  2  0  0  0  0
  5  6  1  0  0  0  0
 15 14  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  6  2  0  0  0  0
 23 22  1  0  0  0  0
 12 13  2  0  0  0  0
 22 21  1  0  0  0  0
 10 11  1  0  0  0  0
 23 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  2  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 29 31  1  6  0  0  0
  2  1  1  0  0  0  0
 15 16  1  6  0  0  0
  2  3  2  0  0  0  0
  5 38  1  1  0  0  0
 19 20  1  0  0  0  0
 25 57  1  1  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
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 26 58  1  1  0  0  0
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 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]3([H])O[C@](O[H])(C([H])([H])[H])[C@@]4([H])C(=O)O\C(=C(C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]2(OC1=O)C([H])([H])[H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-11(2)15-14-8-7-12(3)20-16-17(24(6,28)30-20)21(26)29-19(16)13(4)9-10-23(14,5)31-22(27)18(15)25/h7,11,14,16-17,20,25,28H,8-10H2,1-6H3/b12-7-,19-13+/t14-,16+,17-,20-,23+,24-/m1/s1

> <INCHI_KEY>
ZYNQCKBOMKMPRM-BDPDRGBDSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11428303789843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,5S,10R,12Z,14S,16R,17S,20R)-8,16-dihydroxy-2,5,13,16-tetramethyl-9-(propan-2-yl)-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.748000892666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.773530658574737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566660163796907

> <JCHEM_PKA_STRONGEST_BASIC>
-2.923751942671741

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
115.65459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5S,10R,12Z,14S,16R,17S,20R)-8,16-dihydroxy-9-isopropyl-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
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 27  2  1  0
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 18 19  1  0
 29 31  1  6
  2  1  1  0
 15 16  1  6
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  5 38  1  1
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 25 57  1  1
 27 28  1  0
 29 30  1  0
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 30 61  1  0
 30 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.985   0.421  -3.373  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.304   0.118  -2.055  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.455  -0.935  -2.005  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.365  -1.467  -0.853  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.291  -0.439  -0.163  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.698  -0.941   1.220  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.640  -0.826   2.316  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.018   0.222   3.367  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.294  -2.166   2.973  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.935  -1.431   1.418  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.344  -1.897   2.656  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.918  -1.545   0.311  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.960  -2.165   0.499  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.612  -0.955  -0.861  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.539   0.030  -0.975  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.341   0.113  -2.498  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.099   1.392  -0.455  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.103   2.549  -0.234  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.297   3.021  -1.430  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.128   3.728  -2.481  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.046   2.916  -1.554  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.704   3.534  -2.621  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.998   3.707  -2.208  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.890   4.148  -2.920  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.164   3.329  -0.769  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.038   2.346  -0.591  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.713   0.967  -0.861  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.137   1.200  -0.939  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.410   2.522  -0.485  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.696   2.451   1.020  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.589   3.026  -1.079  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.072   0.341  -3.281  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.733   1.422  -3.726  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.684  -0.276  -4.164  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.306  -1.508  -2.923  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.974  -2.304  -1.219  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.338  -1.910  -0.137  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.685   0.443   0.016  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.290  -0.473   1.853  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.894  -0.079   3.951  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.238   1.186   2.898  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.190   0.376   4.068  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.594  -2.057   3.607  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.072  -2.929   2.220  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.101  -2.539   3.610  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.237  -2.277   2.507  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.518   0.760  -2.797  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.251   0.487  -2.985  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.183  -0.882  -2.931  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.905   1.727  -1.123  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.612   1.227   0.502  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.682   3.412   0.127  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.454   2.308   0.612  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.538   4.081  -3.332  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.895   3.058  -2.881  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.625   4.599  -2.042  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.075   4.240  -0.166  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.683   2.380   0.445  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.588   0.360   0.044  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.569   1.815   1.210  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.862   2.021   1.585  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.924   3.443   1.424  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.381   3.320  -1.987  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   27    1    3                                                  
CONECT    3    4    2   35                                                  
CONECT    4    5    3   36   37                                             
CONECT    5    4   15    6   38                                             
CONECT    6    5   10    7                                                  
CONECT    7    6    8    9   39                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   43   44   45                                             
CONECT   10   12    6   11                                                  
CONECT   11   10   46                                                       
CONECT   12   14   10   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   17    5   14   16                                             
CONECT   16   15   47   48   49                                             
CONECT   17   18   15   50   51                                             
CONECT   18   17   19   52   53                                             
CONECT   19   21   18   20                                                  
CONECT   20   19   54   55   56                                             
CONECT   21   26   19   22                                                  
CONECT   22   23   21                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   57   29                                             
CONECT   26   25   21   27   58                                             
CONECT   27    2   26   28   59                                             
CONECT   28   27   29                                                       
CONECT   29   31   30   28   25                                             
CONECT   30   29   60   61   62                                             
CONECT   31   29   63                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
    1.9849    0.4205   -3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.1180   -2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.9348   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.4666   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.4394   -0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6980   -0.9408    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.8259    2.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0178    0.2216    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.1655    2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.4309    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -1.8966    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -1.5447    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -2.1653    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -0.9554   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    0.0300   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3415    0.1126   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    1.3916   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    2.5493   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    3.0209   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    3.7276   -2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    2.9158   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    3.5340   -2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    3.7071   -2.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    4.1483   -2.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    3.3288   -0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0377    2.3461   -0.5909 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    0.9672   -0.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1374    1.1995   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    2.5217   -0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6955    2.4506    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.0263   -1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    0.3411   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    1.4219   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.2755   -4.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.5076   -2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.3043   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -1.9103   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.4433    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.4726    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -0.0785    3.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    1.1864    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.3756    4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -2.0574    3.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.9289    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -2.5395    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -2.2768    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.7598   -2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.4865   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -0.8816   -2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.7266   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    1.2267    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    3.4115    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    2.3075    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    4.0814   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    3.0584   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    4.5993   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748    4.2398   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    2.3802    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.3602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.8155    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    2.0206    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    3.4426    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.3203   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 15  1  0
  5  4  1  0
  5 15  1  0
 25 26  1  0
 21 26  1  0
 27  2  1  0
  3  4  1  0
 26 27  1  0
 19 21  2  0
  5  6  1  0
 15 14  1  0
 14 12  1  0
 12 10  1  0
 10  6  2  0
 23 22  1  0
 12 13  2  0
 22 21  1  0
 10 11  1  0
 23 25  1  0
  6  7  1  0
  7  8  1  0
 23 24  2  0
  7  9  1  0
 18 19  1  0
 29 31  1  6
  2  1  1  0
 15 16  1  6
  2  3  2  0
  5 38  1  1
 19 20  1  0
 25 57  1  1
 27 28  1  0
 29 30  1  0
 28 29  1  0
 26 58  1  1
 29 25  1  0
 27 59  1  1
  3 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
  4 36  1  0
  4 37  1  0
 18 52  1  0
 18 53  1  0
 17 50  1  0
 17 51  1  0
 11 46  1  0
  7 39  1  6
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 31 63  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

(1E,5S,10R,12Z,14S,16R,17S,20R)-8,16-dihydroxy-2,5,13,16-tetramethyl-9-(propan-2-yl)-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

Traditional Name

(1E,5S,10R,12Z,14S,16R,17S,20R)-8,16-dihydroxy-9-isopropyl-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]3([H])O[C@](O[H])(C([H])([H])[H])[C@@]4([H])C(=O)O\C(=C(C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]2(OC1=O)C([H])([H])[H])[C@@]34[H]

InChI Identifier

InChI=1S/C24H32O7/c1-11(2)15-14-8-7-12(3)20-16-17(24(6,28)30-20)21(26)29-19(16)13(4)9-10-23(14,5)31-22(27)18(15)25/h7,11,14,16-17,20,25,28H,8-10H2,1-6H3/b12-7-,19-13+/t14-,16+,17-,20-,23+,24-/m1/s1

InChI Key

ZYNQCKBOMKMPRM-BDPDRGBDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Stachybotrys chartarum	JEOL database	Hinkley, S. F., et al, Magn. Reson. Chem. 41, 337 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Enol ester
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Hemiacetal
Carboxylic acid ester
Enol
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.16	ALOGPS
logP	2.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.65 m³·mol⁻¹	ChemAxon
Polarizability	45.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10208399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hinkley, S. F., et al. (2003). Hinkley, S. F., et al, Magn. Reson. Chem. 41, 337 (2003). Mag. Reson. Chem..

Showing NP-Card for Atranone I (NP0030282)

MOL for NP0030282 (Atranone I )

3D MOL for NP0030282 (Atranone I )

3D SDF for NP0030282 (Atranone I )

3D-SDF for NP0030282 (Atranone I )

PDB for NP0030282 (Atranone I )

3D PDB for NP0030282 (Atranone I )

SMILES for NP0030282 (Atranone I )

INCHI for NP0030282 (Atranone I )

Structure for NP0030282 (Atranone I )

3D Structure for NP0030282 (Atranone I )