NP-MRD: Showing NP-Card for (6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid (NP0208494)

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Record Information

Version

2.0

Created at

2022-09-05 05:30:56 UTC

Updated at

2022-09-05 05:30:56 UTC

NP-MRD ID

NP0208494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

Description

Phomenoic acid, also known as phomenoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. (6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid is found in Leptosphaeria maculans. Based on a literature review very few articles have been published on Phomenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207302D          

 42 41  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1934    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1934    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1934    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6223    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 38 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052207302D          

 42 41  0  0  0  0            999 V2000
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    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1934    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4789    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1934    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1934    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6223    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)CC(C)\C=C(/CO)\C=C(/C)C(O)C(C)\C=C\C(O)C\C=C\C(O)C\C=C\C(O)CC(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O8/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(42)26(5)14-15-30(37)12-8-10-29(36)11-9-13-31(38)20-32(39)21-33(40)41/h8-10,13-15,18-19,23-26,29-32,34-39,42H,7,11-12,16-17,20-22H2,1-6H3,(H,40,41)/b10-8+,13-9+,15-14+,27-19+,28-18-

> <INCHI_KEY>
YGKCSBFCFFDFJJ-CMKJWTFASA-N

> <FORMULA>
C34H58O8

> <MOLECULAR_WEIGHT>
594.83

> <EXACT_MASS>
594.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
68.81118176421012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

> <JCHEM_LOGP>
3.986930635333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.663259976465465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.220013564913076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9144360327237447

> <JCHEM_POLAR_SURFACE_AREA>
158.67999999999998

> <JCHEM_REFRACTIVITY>
173.86860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.289   1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.623   4.977   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.957   1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.624   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.958   3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.958   4.977   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.292   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.625   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.959   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.293   3.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.293   4.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.626   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.960   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.294   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.627   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.961   2.667   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      32.627   4.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.961   5.747   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      35.295   4.977   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      33.961   7.287   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.295   8.057   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      35.295   9.597   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      36.628   7.287   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.622   1.127   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.956   0.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   12   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
Phomenoate	Generator

Chemical Formula

C₃₄H₅₈O₈

Average Mass

594.8300 Da

Monoisotopic Mass

594.41317 Da

IUPAC Name

(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

Traditional Name

(6E,10E,14E,18E,20Z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)CC(C)\C=C(/CO)\C=C(/C)C(O)C(C)\C=C\C(O)C\C=C\C(O)C\C=C\C(O)CC(O)CC(O)=O

InChI Identifier

InChI=1S/C34H58O8/c1-7-23(2)16-24(3)17-25(4)18-28(22-35)19-27(6)34(42)26(5)14-15-30(37)12-8-10-29(36)11-9-13-31(38)20-32(39)21-33(40)41/h8-10,13-15,18-19,23-26,29-32,34-39,42H,7,11-12,16-17,20-22H2,1-6H3,(H,40,41)/b10-8+,13-9+,15-14+,27-19+,28-18-

InChI Key

YGKCSBFCFFDFJJ-CMKJWTFASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Leptosphaeria maculans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Acyclic diterpenoid
Diterpenoid
Beta-hydroxy acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Hydroxy acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen 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	3.99	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	173.87 m³·mol⁻¹	ChemAxon
Polarizability	68.81 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

4944058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid (NP0208494)

MOL for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

3D MOL for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

3D SDF for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

3D-SDF for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

PDB for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

3D PDB for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

SMILES for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

INCHI for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

Structure for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)

3D Structure for NP0208494 ((6e,10e,14e,18e,20z)-3,5,9,13,17-pentahydroxy-20-(hydroxymethyl)-16,18,22,24,26-pentamethyloctacosa-6,10,14,18,20-pentaenoic acid)