NP-MRD: Showing NP-Card for kopetdaghin D (NP0033141)

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Record Information

Version

2.0

Created at

2021-06-19 23:46:10 UTC

Updated at

2021-06-30 00:02:45 UTC

NP-MRD ID

NP0033141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kopetdaghin D

Provided By

JEOL Database JEOL Logo

Description

Kopetdaghin D belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. kopetdaghin D is found in Dorema kopetdaghense. kopetdaghin D was first documented in 2007 (Iranshahi, M., et al.). Based on a literature review very few articles have been published on Kopetdaghin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101463D          

 63 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101463D          

 63 64  0  0  0  0            999 V2000
    0.3084   -5.9335   -3.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7792   -2.6706   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
  7  8  2  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
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 18 20  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 31  2  0  0  0  0
 21 23  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  2  3  0  0  0
  6  5  1  0  0  0  0
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 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033141

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25-/m1/s1

> <INCHI_KEY>
JCHUJOKQEYMWGU-JGPMIUSMSA-N

> <FORMULA>
C25H32O6

> <MOLECULAR_WEIGHT>
428.525

> <EXACT_MASS>
428.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.724497200687566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,5R)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.467266865

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.417070522093235

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.869258053058559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306087566052246

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
120.5359

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 26 57  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       0.308  -5.934  -3.661  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.897  -4.761  -3.112  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.189  -4.112  -2.139  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.049  -4.501  -1.627  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.670  -3.739  -0.630  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.062  -2.577  -0.133  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.822  -1.784   0.885  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.634  -2.371   1.601  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.593  -0.291   0.997  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.974   0.459  -0.250  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.878   0.075  -1.405  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.482   1.687   0.077  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.426   1.873   1.498  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.676   2.653   1.915  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.138   2.649   1.889  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.804   3.894   1.052  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.309   3.590  -0.339  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.934   3.216  -0.707  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.084   3.042   0.250  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.273   2.985  -2.170  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.352   1.508  -2.568  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.759   0.614  -1.821  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.097   1.154  -3.992  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.051   1.343  -4.667  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.319   1.914  -4.095  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.162   0.920  -6.108  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.472   0.427   2.024  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.020   0.238   3.468  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.189  -2.209  -0.636  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.859  -1.130  -0.136  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.805  -2.963  -1.636  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.183  -6.707  -2.897  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.991  -6.325  -4.422  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.643  -5.705  -4.153  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.564  -5.388  -1.983  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.642  -4.051  -0.251  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.550  -0.099   1.250  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.724   3.624   1.412  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.709   2.818   2.996  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.587   2.119   1.619  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.268   1.984   1.841  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.219   2.955   2.940  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.045   4.483   1.581  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.676   4.554   0.980  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.073   3.693  -1.111  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.822   3.283   1.284  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.442   2.008   0.242  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.913   3.697  -0.034  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.548   3.502  -2.808  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.246   3.438  -2.396  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.939   0.650  -4.459  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.551   2.871  -4.574  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.155   1.229  -4.270  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.265   2.080  -3.018  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.936   0.153  -6.221  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.776   0.505  -6.493  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.427   1.777  -6.735  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.500   0.044   1.939  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.139  -0.806   3.776  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.617   0.854   4.147  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.966   0.499   3.608  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.336  -0.677  -0.872  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.779  -2.671  -2.019  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3                                                       
CONECT    3   31    4    2                                                  
CONECT    4    5    3   35                                                  
CONECT    5    6    4   36                                                  
CONECT    6   29    7    5                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27   37                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   12   27   14   15                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   16   41   42                                             
CONECT   16   17   15   43   44                                             
CONECT   17   16   18   45                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   46   47   48                                             
CONECT   20   18   21   49   50                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   51                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   52   53   54                                             
CONECT   26   24   55   56   57                                             
CONECT   27   28    9   13   58                                             
CONECT   28   27   59   60   61                                             
CONECT   29   30    6   31                                                  
CONECT   30   29   62                                                       
CONECT   31    3   29   63                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
    0.3084   -5.9335   -3.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.7612   -3.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -4.1115   -2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -4.5014   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -3.7391   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -2.5770   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -1.7842    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -2.3713    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.2912    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9744    0.4587   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.0751   -1.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    1.6870    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    1.8732    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6764    2.6529    1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    2.6492    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    3.8943    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    3.5901   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    3.2160   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    3.0416    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    2.9853   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    1.5078   -2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.6144   -1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.1539   -3.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    1.3433   -4.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    1.9141   -4.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    0.9195   -6.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.4266    2.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0196    0.2376    3.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -2.2087   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -1.1297   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -2.9633   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -6.7075   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -6.3247   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -5.7048   -4.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -5.3879   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -4.0510   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -0.0986    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    3.6245    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    2.8177    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    2.1194    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.9841    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.9555    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    4.4830    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    4.5544    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    3.6928   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    3.2826    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    2.0083    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    3.6975   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    3.5023   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    3.4385   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.6497   -4.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.8709   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    1.2286   -4.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    2.0801   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1530   -6.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    0.5048   -6.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.7774   -6.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.0438    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.8061    3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.8536    4.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    0.4986    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.6767   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.6706   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  2  1  1  0
 17 18  2  0
  7  8  2  0
 29 30  1  0
 27 28  1  0
 29  6  2  0
 18 20  1  0
  6  7  1  0
 20 21  1  0
  3 31  2  0
 21 23  1  0
  7  9  1  0
 23 24  2  3
  6  5  1  0
  9 10  1  0
  9 27  1  0
 13 12  1  0
 10 12  1  0
  5  4  2  0
 10 11  2  0
 27 13  1  0
 13 14  1  1
  4  3  1  0
 18 19  1  0
 13 15  1  0
 21 22  2  0
  3  2  1  0
 24 25  1  0
 15 16  1  0
 24 26  1  0
 31 29  1  0
  9 37  1  1
  4 35  1  0
 31 63  1  0
  5 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 30 62  1  0
 27 58  1  1
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₆

Average Mass

428.5250 Da

Monoisotopic Mass

428.21989 Da

IUPAC Name

(3S,4R,5R)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

Traditional Name

(3S,4R,5R)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H32O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25-/m1/s1

InChI Key

JCHUJOKQEYMWGU-JGPMIUSMSA-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
Dorema kopetdaghense	JEOL database	Iranshahi, M., et al, J. Nat. Prod. 70, 1240 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Alkyl-phenylketone
Monoterpenoid
Monocyclic monoterpenoid
Methoxyphenol
Aromatic monoterpenoid
Phenylketone
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Benzoyl
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Gamma butyrolactone
1,3-dicarbonyl compound
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Oxolane
Ketone
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.05	ALOGPS
logP	5.47	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.54 m³·mol⁻¹	ChemAxon
Polarizability	46.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23624981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iranshahi, M., et al. (2007). Iranshahi, M., et al, J. Nat. Prod. 70, 1240 (2007). J. Nat. Prod..

Showing NP-Card for kopetdaghin D (NP0033141)

MOL for NP0033141 (kopetdaghin D)

3D MOL for NP0033141 (kopetdaghin D)

3D SDF for NP0033141 (kopetdaghin D)

3D-SDF for NP0033141 (kopetdaghin D)

PDB for NP0033141 (kopetdaghin D)

3D PDB for NP0033141 (kopetdaghin D)

SMILES for NP0033141 (kopetdaghin D)

INCHI for NP0033141 (kopetdaghin D)

Structure for NP0033141 (kopetdaghin D)

3D Structure for NP0033141 (kopetdaghin D)