NP-MRD: Showing NP-Card for Xylarenal A (NP0004216)

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Record Information

Version

2.0

Created at

2020-12-09 01:42:22 UTC

Updated at

2021-07-15 16:48:34 UTC

NP-MRD ID

NP0004216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xylarenal A

Provided By

NPAtlas

Description

Xylarenal A is found in Xylaria persicaria. Based on a literature review very few articles have been published on (1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl decanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

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M  END

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M  END


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    4.3153   -1.5796   -0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9160   -1.7484    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 11  5  1  0  0  0  0
 28  7  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5 33  1  6  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
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 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])=O)[C@]1([H])C(=O)C([H])=C2[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/C25H38O4/c1-5-6-7-8-9-10-11-12-24(28)29-23-14-13-19(3)25(4)16-20(18(2)17-26)22(27)15-21(23)25/h15,17,19-20,23H,2,5-14,16H2,1,3-4H3/t19-,20-,23+,25+/m1/s1

> <INCHI_KEY>
STMJKOIBKJGTDP-MLNLTJHKSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10083937250293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl decanoate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.011711186666668

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.7145229687932

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.106747504098252

> <JCHEM_PKA_STRONGEST_BASIC>
-5.011336593927356

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
116.38909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
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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      -6.616   0.597  -3.183  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.810   0.033  -2.308  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.910  -1.377  -1.999  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.773  -2.078  -2.569  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.778   0.843  -1.619  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.108   0.843  -0.149  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.891   0.719   0.740  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.134   2.045   0.599  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.980  -0.349   0.359  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.755  -0.542  -0.947  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.430   0.325  -1.902  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.880   0.648  -2.984  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.260  -1.268   1.276  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.919  -0.988   1.215  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.085  -1.783   0.708  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.312  -2.882   0.260  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.516  -1.393   0.685  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.930  -0.861  -0.665  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.381  -0.451  -0.711  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.315  -1.580  -0.419  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.771  -1.161  -0.474  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.099  -0.094   0.513  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.544   0.313   0.473  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.910   0.853  -0.889  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.384   1.265  -0.862  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.923  -1.260   2.594  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.260   0.158   3.080  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.386   0.627   2.160  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.862   1.951   2.705  0.00  0.00           C+0
HETATM   30  H   UNK     0      -6.551   1.647  -3.421  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.355  -0.007  -3.670  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.255  -1.842  -1.286  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.827   1.874  -2.019  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.889   0.078   0.113  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.572   1.835   0.107  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.598   2.317   1.524  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.819   2.852   0.251  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.350   1.972  -0.206  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.088  -1.317  -1.312  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.412  -2.297   0.829  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.641  -0.567   1.415  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.181  -2.213   1.008  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.337   0.051  -0.898  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.760  -1.677  -1.413  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.530   0.340   0.082  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.558   0.021  -1.686  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.147  -1.949   0.614  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.186  -2.421  -1.129  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.070  -0.866  -1.488  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.373  -2.071  -0.222  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.887  -0.420   1.572  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.478   0.810   0.329  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.772   1.113   1.207  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.207  -0.543   0.759  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.820   0.062  -1.684  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.276   1.724  -1.103  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.633   1.501   0.187  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.485   2.158  -1.521  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.003   0.429  -1.207  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.916  -1.748   2.476  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.412  -1.836   3.384  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.659   0.099   4.102  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.430   0.852   2.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.243  -0.077   2.175  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.234   2.639   1.949  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.658   1.837   3.471  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.026   2.489   3.240  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3                                                            
CONECT    5    2    6   11   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8    9   28                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   10   13                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12    5                                                  
CONECT   12   11                                                            
CONECT   13    9   14   26   40                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   45   46                                             
CONECT   20   19   21   47   48                                             
CONECT   21   20   22   49   50                                             
CONECT   22   21   23   51   52                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   25   55   56                                             
CONECT   25   24   57   58   59                                             
CONECT   26   13   27   60   61                                             
CONECT   27   26   28   62   63                                             
CONECT   28   27   29    7   64                                             
CONECT   29   28   65   66   67                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

RDKit          3D

67 68  0  0  0  0  0  0  0  0999 V2000
   -6.6160    0.5967   -3.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    0.0333   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -1.3772   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729   -2.0778   -2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.8429   -1.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1076    0.8433   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.7192    0.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1335    2.0450    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -0.3492    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.5416   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.3247   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6481   -2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.2678    1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9185   -0.9882    1.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.7834    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -2.8824    0.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -1.3934    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.8607   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -0.4510   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -1.5796   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -1.1607   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.0944    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    0.3134    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    0.8526   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843    1.2646   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -1.2602    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    0.1578    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    0.6271    2.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8619    1.9510    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5720    1.8347    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    2.3168    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.8520    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    1.9718   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.3174   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -2.2973    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -0.5673    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -2.2133    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.0510   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.6769   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.3404    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.0207   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -1.9486    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -2.4209   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.8658   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -2.0714   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874   -0.4196    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.8101    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    1.1125    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067   -0.5429    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200    0.0617   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.7242   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    1.5009    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    2.1579   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4285   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -1.7484    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -1.8356    3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.0994    4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    0.8522    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -0.0768    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    2.6394    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    1.8373    3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    2.4891    3.2397 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  2  0
 10 11  1  0
 11 12  2  0
  9 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  0
 27 28  1  0
 28 29  1  0
 11  5  1  0
 28  7  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 13 40  1  6
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 29 66  1  0
 29 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,4R,4AS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl decanoic acid	Generator

Chemical Formula

C₂₅H₃₈O₄

Average Mass

402.5750 Da

Monoisotopic Mass

402.27701 Da

IUPAC Name

(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl decanoate

Traditional Name

(1S,4R,4aS,6R)-4,4a-dimethyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-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)C=C12

InChI Identifier

InChI=1S/C25H38O4/c1-5-6-7-8-9-10-11-12-24(28)29-23-14-13-19(3)25(4)16-20(18(2)17-26)22(27)15-21(23)25/h15,17,19-20,23H,2,5-14,16H2,1,3-4H3/t19-,20-,23+,25+/m1/s1

InChI Key

STMJKOIBKJGTDP-MLNLTJHKSA-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

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	5.47	ALOGPS
logP	6.01	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	116.39 m³·mol⁻¹	ChemAxon
Polarizability	48.1 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

NPAtlas ID

NPA009063

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9433190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11258164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xylarenal A (NP0004216)

MOL for NP0004216 (Xylarenal A)

3D MOL for NP0004216 (Xylarenal A)

3D SDF for NP0004216 (Xylarenal A)

3D-SDF for NP0004216 (Xylarenal A)

PDB for NP0004216 (Xylarenal A)

3D PDB for NP0004216 (Xylarenal A)

SMILES for NP0004216 (Xylarenal A)

INCHI for NP0004216 (Xylarenal A)

Structure for NP0004216 (Xylarenal A)

3D Structure for NP0004216 (Xylarenal A)