NP-MRD: Showing NP-Card for (5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid (NP0043061)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:05 UTC

Updated at

2021-06-30 00:18:32 UTC

NP-MRD ID

NP0043061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid

Provided By

JEOL Database JEOL Logo

Description

(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid 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. (5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid is found in Suberites japonicus. It was first documented in 2013 (Hwang, B. S., et al.). Based on a literature review very few articles have been published on (5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 52 51  0  0  0  0            999 V2000
   -1.6978   -3.2982    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.9034    3.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8861   -1.1159    2.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1274    0.3047    2.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0650    1.1263    1.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4888    1.4263    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    2.5477    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.7571    1.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0352    3.6171    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2229    2.4077    4.7255 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


  Mrv1652306212102343D          

 52 51  0  0  0  0            999 V2000
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    3.3384   -1.4699    4.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.5631    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5999    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.4505    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.5336    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9056   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8223   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.0798    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  2  0  0  0  0
 15 17  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  3  0  0  0  0
 21 23  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 52  1  0  0  0  0
 13 42  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\I)C([H])([H])C(\[H])=C(\[H])C([H])([H])C#CC([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H29IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23/h6-7,12-13,17H,2-5,8,11,14-16,18H2,1H3,(H,22,23)/b7-6-,13-12-,19-17+

> <INCHI_KEY>
YRNZRWQELMWXCT-WTRZDSATSA-N

> <FORMULA>
C20H29IO2

> <MOLECULAR_WEIGHT>
428.354

> <EXACT_MASS>
428.12123

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.151139729410744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.939554573333332

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.760149616293437

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.62669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.6978   -3.2982    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.9034    3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.1159    2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.3047    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.1263    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    1.4263    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    2.5477    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.7571    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    3.6923    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    3.6171    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    3.4875    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    3.4627    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4077    4.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.0061    4.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.0399    4.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.6020    6.8104 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.6985    3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.4725    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -1.4505    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.0401    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    0.2381    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    1.2351   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.1904    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -3.2520    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -3.8419    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -3.8703    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.3715    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.9828    4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460   -1.6345    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.0830    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.2471    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.8265    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    0.5917    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    2.0524    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.6378   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    2.6106   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.8384    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    4.6568    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    4.3309    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.5901    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    4.4188    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    2.5864    5.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.7859    4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    0.9353    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.4699    4.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.5631    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5999    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.4505    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.5336    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9056   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8223   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.0798    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 14 15  1  0
  6  7  2  0
 15 17  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 17 18  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  4  5  1  0
 20 21  1  0
  9 10  3  0
 21 23  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 14 13  1  0
  5  6  1  0
 13 12  2  0
 12 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 13 42  1  0
 12 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.698  -3.298   2.772  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.988  -1.903   3.301  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.886  -1.116   2.346  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.127   0.305   2.863  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.065   1.126   1.974  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.489   1.426   0.617  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.850   2.548   0.241  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.557   3.757   1.083  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.168   3.692   1.553  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.035   3.617   1.948  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.351   3.487   2.412  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.407   3.463   3.911  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.223   2.408   4.726  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.831   1.006   4.335  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.836  -0.040   4.779  0.00  0.00           C+0
HETATM   16  I   UNK     0       1.763  -0.602   6.810  0.00  0.00           I+0
HETATM   17  C   UNK     0       2.695  -0.699   3.975  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.873  -0.473   2.501  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.028  -1.450   1.680  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.931  -1.040   0.211  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.158   0.238   0.022  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.559   1.235  -0.555  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.075   0.190   0.556  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.186  -3.252   1.805  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.054  -3.842   3.470  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.622  -3.870   2.644  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.042  -1.371   3.446  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.469  -1.983   4.283  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.846  -1.635   2.234  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.420  -1.083   1.355  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.569   0.247   3.866  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.168   0.827   2.971  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.013   0.592   1.838  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.324   2.052   2.498  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.612   0.638  -0.125  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.498   2.611  -0.789  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.238   3.838   1.936  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.713   4.657   0.478  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.949   4.331   2.048  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.811   2.590   1.992  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.650   4.419   4.373  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.311   2.586   5.797  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.145   0.786   4.789  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.653   0.935   3.258  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.338  -1.470   4.395  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.637   0.563   2.248  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.933  -0.600   2.249  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.475  -2.450   1.741  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.021  -1.534   2.105  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.934  -0.906  -0.211  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.434  -1.822  -0.372  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.464   1.080   0.405  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   27   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    7    5   35                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   37   38                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   39   40                                             
CONECT   12   13   11   41                                                  
CONECT   13   14   12   42                                                  
CONECT   14   15   13   43   44                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   17   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21   50   51                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   52                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   23                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

RDKit          3D

52 51  0  0  0  0  0  0  0  0999 V2000
   -1.6978   -3.2982    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -1.9034    3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -1.1159    2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.3047    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.1263    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    1.4263    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    2.5477    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    3.7571    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    3.6923    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    3.6171    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    3.4875    2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    3.4627    3.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4077    4.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.0061    4.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.0399    4.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.6020    6.8104 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.6985    3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.4725    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -1.4505    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.0401    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    0.2381    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    1.2351   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.1904    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -3.2520    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -3.8419    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -3.8703    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.3715    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -1.9828    4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460   -1.6345    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.0830    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    0.2471    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.8265    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    0.5917    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    2.0524    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.6378   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    2.6106   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.8384    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    4.6568    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    4.3309    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.5901    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    4.4188    4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    2.5864    5.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.7859    4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    0.9353    3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.4699    4.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.5631    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5999    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -2.4505    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.5336    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.9056   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8223   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.0798    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 14 15  1  0
  6  7  2  0
 15 17  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 17 18  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
  4  5  1  0
 20 21  1  0
  9 10  3  0
 21 23  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 14 13  1  0
  5  6  1  0
 13 12  2  0
 12 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 13 42  1  0
 12 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
(5E,8Z,14Z)-6-Iodoicosa-5,8,14-trien-11-ynoate	Generator

Chemical Formula

C₂₀H₂₉IO₂

Average Mass

428.3540 Da

Monoisotopic Mass

428.12123 Da

IUPAC Name

(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid

Traditional Name

(5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\I)C([H])([H])C(\[H])=C(\[H])C([H])([H])C#CC([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H29IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(21)17-14-15-18-20(22)23/h6-7,12-13,17H,2-5,8,11,14-16,18H2,1H3,(H,22,23)/b7-6-,13-12-,19-17+

InChI Key

YRNZRWQELMWXCT-WTRZDSATSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberites japonicus	JEOL database	Hwang, B. S., et al, J. Nat. Prod. 76, 2355 (2013)

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

Substituents

Long-chain fatty acid
Halogenated fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Vinyl halide
Vinyl iodide
Haloalkene
Iodoalkene
Organohalogen compound
Organoiodide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic acyclic compound

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	6.77	ALOGPS
logP	6.94	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	111.63 m³·mol⁻¹	ChemAxon
Polarizability	41.15 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hwang, B. S., et al. (2013). Hwang, B. S., et al, J. Nat. Prod. 76, 2355 (2013). J. Nat. Prod..

Showing NP-Card for (5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid (NP0043061)

MOL for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

3D MOL for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

3D SDF for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

3D-SDF for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

PDB for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

3D PDB for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

SMILES for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

INCHI for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

Structure for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)

3D Structure for NP0043061 ((5E,8Z,14Z)-6-iodoicosa-5,8,14-trien-11-ynoic acid)