NP-MRD: Showing NP-Card for Eicosanedioic acid (NP0023410)

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Record Information

Version

1.0

Created at

2021-01-06 08:29:33 UTC

Updated at

2021-07-15 17:41:40 UTC

NP-MRD ID

NP0023410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eicosanedioic acid

Provided By

NPAtlas

Description

Eicosanedioic acid, also known as 1,20-icosanedioate or eicosa-1,20-dioate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Eicosanedioic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Eicosanedioic acid is found in Pinus radiata, Pyrococcus furiosus and Trypanosoma brucei. It was first documented in 1997 (PMID: 9098079). Based on a literature review a small amount of articles have been published on Eicosanedioic acid (PMID: 14670456) (PMID: 19783438) (PMID: 29279243) (PMID: 24432739).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

 62 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105413D          

 62 61  0  0  0  0            999 V2000
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    8.2653   -0.4675   -1.5701 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7450   -0.6763   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7492    2.2045    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5558   -2.0142   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0585    0.3349    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1286   -0.8454    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3077   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8478    0.4488   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8994   -0.6874   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    0.5396    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    1.0692   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    2.3269   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    1.1711   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    1.6192   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -0.7060   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -1.1271   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    1.0159   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
JJOJFIHJIRWASH-UHFFFAOYSA-N

> <FORMULA>
C20H38O4

> <MOLECULAR_WEIGHT>
342.52

> <EXACT_MASS>
342.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.563533702023044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosanedioic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.714615672666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.15299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
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   10.8935    1.0159   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
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  9 37  1  0
 10 38  1  0
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 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
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  O   UNK     0     -10.059  -0.949   0.401  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.007  -0.589  -0.202  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.976   0.462  -1.109  0.00  0.00           O+0
HETATM    4  C   UNK     0      -7.769  -1.325   0.078  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.138  -0.921   1.392  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.764   0.502   1.487  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.843   1.103   0.524  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.457   0.626   0.369  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.213  -0.759  -0.068  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.699  -1.004  -0.233  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.049  -0.775   1.098  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.557  -1.081   0.953  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.018  -0.155  -0.076  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.510  -0.368  -0.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.221  -0.127   1.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.719  -0.312   0.872  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.313   0.639  -0.143  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.806   0.372  -0.191  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.503   1.266  -1.172  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.978   0.964  -1.179  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.265  -0.468  -1.570  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.745  -0.676  -1.553  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.172  -1.822  -1.856  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.644   0.322  -1.224  0.00  0.00           O+0
HETATM   25  H   UNK     0      -9.757   0.570  -1.739  0.00  0.00           H+0
HETATM   26  H   UNK     0      -7.958  -2.420   0.143  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.035  -1.189  -0.745  0.00  0.00           H+0
HETATM   28  H   UNK     0      -8.031  -1.022   2.132  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.420  -1.606   1.812  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.702   1.151   1.490  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.348   0.671   2.516  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.749   2.204   0.835  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.330   1.244  -0.508  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.916   1.360  -0.308  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.934   0.801   1.359  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.629  -1.007  -1.070  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.495  -1.510   0.696  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.556  -2.014  -0.625  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.407  -0.220  -0.982  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.519  -1.344   1.905  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.059   0.335   1.319  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.429  -2.146   0.690  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.129  -0.845   1.949  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.451  -0.308  -1.080  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.158   0.881   0.215  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.683  -1.416  -0.624  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.815   0.368  -1.052  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.980   0.890   1.369  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.875  -0.865   1.771  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.213  -0.133   1.833  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.928  -1.362   0.589  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.848   0.449  -1.133  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.155   1.658   0.235  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.899  -0.687  -0.546  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.217   0.540   0.805  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.147   1.069  -2.226  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.322   2.327  -0.995  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.371   1.171  -0.164  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.535   1.619  -1.886  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.894  -0.706  -2.576  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.870  -1.127  -0.772  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.893   1.016  -1.944  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   25                                                       
CONECT    4    2    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   62                                                       
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

RDKit          3D

62 61  0  0  0  0  0  0  0  0999 V2000
  -10.0587   -0.9486    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067   -0.5887   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8430    1.1034    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0492   -0.7747    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.0814    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.1547   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7188   -0.3121    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0351   -1.1888   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0313   -1.0219    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4196   -1.6056    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7024    1.1507    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    0.6708    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    2.2045    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3295    1.2439   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.3599   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342    0.8007    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -1.0069   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.5095    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -2.0142   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -0.2201   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -1.3441    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.3349    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -2.1456    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -0.8454    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.3077   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.8809    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -1.4156   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.3680   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.8896    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.8650    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -0.1329    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.3623    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    0.4488   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    1.6576    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -0.6874   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    0.5396    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    1.0692   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    2.3269   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    1.1711   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    1.6192   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -0.7060   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -1.1271   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    1.0159   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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  2  0
 22 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
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 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,18-Octadecanedicarboxylic acid	ChEBI
1,20-Icosanedioic acid	ChEBI
Eicosa-1,20-dioic acid	ChEBI
Octadecane-1,18-dicarboxylic acid	ChEBI
1,18-Octadecanedicarboxylate	Generator
1,20-Icosanedioate	Generator
Eicosa-1,20-dioate	Generator
Octadecane-1,18-dicarboxylate	Generator
Eicosanedioate	Generator
Icosanedioate	HMDB
Eicosanedioic acid	ChEBI

Chemical Formula

C₂₀H₃₈O₄

Average Mass

342.5200 Da

Monoisotopic Mass

342.27701 Da

IUPAC Name

icosanedioic acid

Traditional Name

eicosanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)

InChI Key

JJOJFIHJIRWASH-UHFFFAOYSA-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
Pinus radiata	LOTUS Database	35616633
Pyrococcus furiosus	NPAtlas	9098079
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic 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	6.79	ALOGPS
logP	6.71	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	97.15 m³·mol⁻¹	ChemAxon
Polarizability	42.56 Å³	ChemAxon
Number of Rings	0	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

NPA005165

HMDB ID

HMDB0242141

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75502

PDB ID

Not Available

ChEBI ID

73728

Good Scents ID

Not Available

References

General References

Carballeira NM, Reyes M, Sostre A, Huang H, Verhagen MF, Adams MW: Unusual fatty acid compositions of the hyperthermophilic archaeon Pyrococcus furiosus and the bacterium Thermotoga maritima. J Bacteriol. 1997 Apr;179(8):2766-8. doi: 10.1128/jb.179.8.2766-2768.1997. [PubMed:9098079 ]
Kaneko F, Ishikawa E, Kobayashi M, Suzuki M: Structural study on polymorphism of long-chain dicarboxylic acids using oblique transmission method for micro FT-IR spectrometers. Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):9-18. doi: 10.1016/s1386-1425(03)00181-1. [PubMed:14670456 ]
Bao B, Dang HT, Zhang P, Hong J, Lee CO, Cho HY, Jung JH: Bicyclic alpha,omega-dicarboxylic acid derivatives from a colonial tunicate of the family Polyclinidae. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6205-8. doi: 10.1016/j.bmcl.2009.08.094. Epub 2009 Sep 3. [PubMed:19783438 ]
Niida A, Kanematsu-Yamaki Y, Asakawa T, Ishimura Y, Fujita H, Matsumiya K, Nishizawa N, Adachi Y, Mochida T, Tsuchimori K, Yoneyama-Hirozane M, Sakamoto J, Hirabayashi H, Fukui H, Takekawa S, Asami T: Antiobesity and emetic effects of a short-length peptide YY analog and its PEGylated and alkylated derivatives. Bioorg Med Chem. 2018 Feb 1;26(3):566-572. doi: 10.1016/j.bmc.2017.12.014. Epub 2017 Dec 8. [PubMed:29279243 ]
Mandal J, Krishna Prasad S, Rao DS, Ramakrishnan S: Periodically clickable polyesters: study of intrachain self-segregation induced folding, crystallization, and mesophase formation. J Am Chem Soc. 2014 Feb 12;136(6):2538-45. doi: 10.1021/ja411583f. Epub 2014 Jan 28. [PubMed:24432739 ]

Showing NP-Card for Eicosanedioic acid (NP0023410)

MOL for NP0023410 (Eicosanedioic acid)

3D MOL for NP0023410 (Eicosanedioic acid)

3D SDF for NP0023410 (Eicosanedioic acid)

3D-SDF for NP0023410 (Eicosanedioic acid)

PDB for NP0023410 (Eicosanedioic acid)

3D PDB for NP0023410 (Eicosanedioic acid)

SMILES for NP0023410 (Eicosanedioic acid)

INCHI for NP0023410 (Eicosanedioic acid)

Structure for NP0023410 (Eicosanedioic acid)

3D Structure for NP0023410 (Eicosanedioic acid)