NP-MRD: Showing NP-Card for Xylarenal B (NP0004217)

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Record Information

Version

2.0

Created at

2020-12-09 01:42:24 UTC

Updated at

2021-07-15 16:48:34 UTC

NP-MRD ID

NP0004217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xylarenal B

Provided By

NPAtlas

Description

(R,1bS,2R,5S)-1b,2-dimethyl--oxo--(3-oxoprop-1-en-2-yl)-octahydro-H-naphtho[1,8a-b]oxiren-5-yl decanoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Xylarenal B is found in Xylaria persicaria. Based on a literature review very few articles have been published on (R,1bS,2R,5S)-1b,2-dimethyl--oxo--(3-oxoprop-1-en-2-yl)-octahydro-H-naphtho[1,8a-b]oxiren-5-yl decanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 68 70  0  0  0  0            999 V2000
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   -5.4251    2.6652   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118053D          

 68 70  0  0  0  0            999 V2000
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    3.2283    0.3582    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8868    0.0887    0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1613    1.4661   -0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3489    0.0309    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2629    1.5891   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5573    0.8048   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
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 29  5  1  0  0  0  0
 26  7  1  0  0  0  0
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  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 34  1  1  0  0  0
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 28 68  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0004217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])=O)[C@]1([H])C(=O)[C@@]2([H])O[C@]22[C@@]([H])(OC(=O)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])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20+,23-,24+,25-/m1/s1

> <INCHI_KEY>
CAFODEOZJJUIRL-LPQHCYBDSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.574

> <EXACT_MASS>
418.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.67357414485747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,5R,8S,8aR,8bS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-octahydro-2H-naphtho[4,4a-b]oxiren-8-yl decanoate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.656605788333335

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.08812357505741

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231044965883049

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
114.61059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,5R,8S,8aR,8bS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-hexahydro-3H-naphtho[4,4a-b]oxiren-8-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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   -1.5573    0.8048   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
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  9 11  1  0
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 28 29  1  0
 29 30  2  0
 29  5  1  0
 26  7  1  0
 28 26  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
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 11 44  1  0
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 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.561   3.821   0.194  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.425   2.665  -0.402  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.500   2.201  -1.284  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.396   1.077  -1.881  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.200   1.848  -0.184  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.424   0.583   0.551  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.532  -0.557   0.245  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.187  -1.226   1.584  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.282  -1.570  -0.596  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.648  -1.883  -0.034  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.486  -2.821  -0.639  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.046  -2.706  -0.915  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.382  -1.423  -0.617  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.570  -1.452   0.543  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.819  -1.227   0.505  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.296  -1.000  -0.613  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.514  -1.292   1.790  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.994  -1.018   1.724  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.228   0.358   1.200  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.696   0.710   1.106  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.437  -0.235   0.185  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.887   0.089   0.072  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.161   1.466  -0.463  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.605   1.697  -1.837  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.179   0.735  -2.857  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.283  -0.230  -0.493  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.531   0.925  -0.122  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.244   0.821  -1.420  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.490   1.614  -1.489  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.919   2.049  -2.519  0.00  0.00           O+0
HETATM   31  H   UNK     0      -6.436   4.413   0.041  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.788   4.179   0.842  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.372   2.819  -1.419  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.491   2.466   0.408  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.497   0.276   0.366  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.432   0.841   1.653  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.596  -2.130   1.474  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.067  -1.428   2.193  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.589  -0.453   2.133  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.405  -1.176  -1.620  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.870  -2.957  -0.304  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.453  -1.303  -0.519  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.707  -1.834   1.055  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.701  -3.383   0.319  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.982  -3.483  -1.412  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.858  -3.033  -1.981  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.518  -3.508  -0.314  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.672  -1.197  -1.459  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.300  -2.248   2.346  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.084  -0.493   2.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.411  -1.732   0.979  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.396  -1.185   2.734  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.783   1.136   1.889  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.774   0.562   0.219  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.177   0.762   2.089  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.747   1.727   0.657  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.930  -0.312  -0.789  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.364  -1.248   0.659  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.387  -0.675  -0.557  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.349   0.031   1.078  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.790   2.258   0.209  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.263   1.589  -0.522  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.934   2.713  -2.153  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.517   1.676  -1.901  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.871  -0.313  -2.657  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.909   1.080  -3.874  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.298   0.740  -2.829  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.557   0.805  -2.287  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3                                                            
CONECT    5    2    6   29   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    8    9   26                                             
CONECT    8    7   37   38   39                                             
CONECT    9    7   10   11   40                                             
CONECT   10    9   41   42   43                                             
CONECT   11    9   12   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   26   48                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   49   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   18   20   53   54                                             
CONECT   20   19   21   55   56                                             
CONECT   21   20   22   57   58                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   61   62                                             
CONECT   24   23   25   63   64                                             
CONECT   25   24   65   66   67                                             
CONECT   26   13   27    7   28                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   26   68                                             
CONECT   29   28   30    5                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

RDKit          3D

68 70  0  0  0  0  0  0  0  0999 V2000
   -5.5611    3.8215    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    2.6652   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3960    1.0775   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    1.8479   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4244    0.5832    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.5573    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2817   -1.5699   -0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6475   -1.8831   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -2.8208   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -2.7057   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.4229   -0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5695   -1.4520    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -1.2274    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -1.0000   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.2922    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.0178    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    0.3582    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.7102    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -0.2347    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.0887    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613    1.4661   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    1.6969   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    0.7346   -2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0672   -1.4280    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.4529    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -1.1763   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698   -2.9574   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -1.3032   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071   -1.8342    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -3.3830    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -3.4834   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -3.0330   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -3.5076   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -1.1974   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.2476    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.4934    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -1.7323    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -1.1848    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.1356    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.5617    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7899    2.2583    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    1.5891   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    2.7132   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.6758   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -0.3129   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085    1.0800   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.7401   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.8048   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 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
 13 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29  5  1  0
 26  7  1  0
 28 26  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  6
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(R,1BS,2R,5S)-1b,2-Dimethyl--oxo--(3-oxoprop-1-en-2-yl)-octahydro-H-naphtho[1,8a-b]oxiren-5-yl decanoic acid	Generator

Chemical Formula

C₂₅H₃₈O₅

Average Mass

418.5740 Da

Monoisotopic Mass

418.27192 Da

IUPAC Name

(3R,4aS,5R,8S,8aR,8bS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-octahydro-2H-naphtho[4,4a-b]oxiren-8-yl decanoate

Traditional Name

(3R,4aS,5R,8S,8aR,8bS)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-hexahydro-3H-naphtho[4,4a-b]oxiren-8-yl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)O[C@H]1CC[C@@H](C)[C@]2(C)C[C@H](C(=C)C=O)C(=O)C3OC123

InChI Identifier

InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20+,23?,24+,25?/m1/s1

InChI Key

CAFODEOZJJUIRL-LPQHCYBDSA-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
Xylaria persicaria	NPAtlas	12098324

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Fatty acid ester
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	5.06	ALOGPS
logP	5.66	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	11.09	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	114.61 m³·mol⁻¹	ChemAxon
Polarizability	47.67 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

NPA019065

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xylarenal B (NP0004217)

MOL for NP0004217 (Xylarenal B)

3D MOL for NP0004217 (Xylarenal B)

3D SDF for NP0004217 (Xylarenal B)

3D-SDF for NP0004217 (Xylarenal B)

PDB for NP0004217 (Xylarenal B)

3D PDB for NP0004217 (Xylarenal B)

SMILES for NP0004217 (Xylarenal B)

INCHI for NP0004217 (Xylarenal B)

Structure for NP0004217 (Xylarenal B)

3D Structure for NP0004217 (Xylarenal B)