NP-MRD: Showing NP-Card for ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate (NP0143191)

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Record Information

Version

2.0

Created at

2022-09-01 21:53:22 UTC

Updated at

2022-09-01 21:53:22 UTC

NP-MRD ID

NP0143191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate

Description

Ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids. ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate is found in Lithothamnion corallioides. Ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.6629    0.5794    3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6350    0.8498    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    0.6885    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0611   -0.1328   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -1.1903   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165   -1.4563    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   -1.3041    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -0.8514   -0.6640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2220   -1.9039   -1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324   -0.4132   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    0.6624   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0500   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    1.0565   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    0.3006   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -0.6819   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.3505   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    0.7109   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    1.0018   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.0038   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    1.3096   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    0.2657   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -0.9450   -0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    0.5411    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093   -0.4622    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8862   -1.2534    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2450    0.7553    4.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9815   -0.4600    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287    1.2416    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    1.9830    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878    0.3629    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1512    1.4358    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590    0.0027   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.9741   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -2.1838   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368   -1.8245    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085   -1.5186    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    0.0433   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.5694   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.9903    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    1.2399   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    0.4476    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.1139   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.7478   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.3813   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.7171   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.7871    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -1.0130    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.3439   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799    0.2362    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.9763    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734    1.6320   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -0.0603   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    2.3224   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    1.1526   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -1.2039    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475    0.0490    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904   -2.1416    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -0.6021    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682   -1.5997    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 24 55  1  0
 24 56  1  0
 20 53  1  0
 20 54  1  0
 19 51  1  0
 19 52  1  0
 18 49  1  0
 18 50  1  0
 17 48  1  0
 16 47  1  0
 15 45  1  0
 15 46  1  0
 14 44  1  0
 13 43  1  0
 12 41  1  0
 12 42  1  0
 11 40  1  0
 10 39  1  0
  8 37  1  6
  9 38  1  0
  7 36  1  0
  6 35  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  3 31  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1533004161522262D          

 25 24  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 O   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
    3.1895    2.6664    0.0000 O   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
    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
    4.6184    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1914    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
    8.1908    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
    7.4763    2.6664    0.0000 C   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CCCC=CCC=CCC=CC(O)C=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h5-6,8-11,15-16,18-19,21,23H,3-4,7,12-14,17,20H2,1-2H3

> <INCHI_KEY>
FRYOLNYYHOUSQS-UHFFFAOYSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63557337514316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.653047558

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.05221183324561

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9011593326650864

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
111.94980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         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  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   0.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -1.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.955  -3.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.288  -4.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.622  -3.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956  -4.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.289  -3.493   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.623  -4.263   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.289  -1.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.623  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.623   0.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.289   1.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoic acid	Generator

Chemical Formula

C₂₂H₃₄O₃

Average Mass

346.5110 Da

Monoisotopic Mass

346.25079 Da

IUPAC Name

ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate

Traditional Name

ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCCC=CCC=CCC=CC(O)C=CCC=CCC

InChI Identifier

InChI=1S/C22H34O3/c1-3-5-6-12-15-18-21(23)19-16-13-10-8-7-9-11-14-17-20-22(24)25-4-2/h5-6,8-11,15-16,18-19,21,23H,3-4,7,12-14,17,20H2,1-2H3

InChI Key

FRYOLNYYHOUSQS-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, 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
Lithothamnion corallioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Other hydroxyeicosapolyenoic acids

Alternative Parents

Substituents

Hydroxyeicosapolyenoic acid
Long chain fatty alcohol
Fatty alcohol
Fatty acid ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.79	ALOGPS
logP	5.65	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	17.05	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	111.95 m³·mol⁻¹	ChemAxon
Polarizability	41.64 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

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

72739135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate (NP0143191)

MOL for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

3D MOL for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

3D SDF for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

3D-SDF for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

PDB for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

3D PDB for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

SMILES for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

INCHI for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

Structure for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)

3D Structure for NP0143191 (ethyl 13-hydroxyicosa-5,8,11,14,17-pentaenoate)