NP-MRD: Showing NP-Card for 5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate (NP0190989)

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Record Information

Version

2.0

Created at

2022-09-04 07:46:44 UTC

Updated at

2022-09-04 07:46:44 UTC

NP-MRD ID

NP0190989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate

Description

5-(1-Hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate 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. 5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate is found in Notheia anomala. 5-(1-Hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516542D          

 43 43  0  0  0  0            999 V2000
   -8.9494   14.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139   13.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9126   10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7499    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 42 43  2  0  0  0  0
M  END

     RDKit          3D

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 24 77  1  0
 23 75  1  0
 23 76  1  0
 22 74  1  0
 21 73  1  0
 20 71  1  0
 20 72  1  0
 19 69  1  0
 19 70  1  0
 18 67  1  0
 18 68  1  0
 14 66  1  1
 13 64  1  0
 13 65  1  0
 12 63  1  6
 37 98  1  6
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 42109  1  0
 10 61  1  1
 11 62  1  0
  9 59  1  0
  9 60  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 46  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv0541 04121516542D          

 43 43  0  0  0  0            999 V2000
   -8.9494   14.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139   13.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988   12.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7633   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2482   11.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126   10.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3975    9.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0620    9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2415    9.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059    8.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    8.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2348    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788    5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    5.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    4.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    1.7224    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  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC(OC1CCCCC)C(O)CCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O4/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-33-39(41)43-38-34-37(42-36(38)32-28-9-6-3)35(40)31-29-26-24-13-11-8-5-2/h5,14-15,17-18,20-21,23,25,35-38,40H,2,4,6-13,16,19,22,24,26-34H2,1,3H3

> <INCHI_KEY>
PNOKQQPPAQVXES-UHFFFAOYSA-N

> <FORMULA>
C39H66O4

> <MOLECULAR_WEIGHT>
598.953

> <EXACT_MASS>
598.496110605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.03419724457461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.023849785333333

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195438048310827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1507153976688436

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
188.23539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0     -16.706  26.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.079  25.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.984  23.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.358  22.432   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.263  21.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.637  19.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.542  18.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.916  17.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.384  16.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.758  15.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.226  15.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.600  13.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.505  12.745   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.879  11.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.347  11.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.721   9.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.189   9.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.563   8.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.031   8.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.405   6.635   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.310   5.389   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.873   6.474   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.986   2.589   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.017   3.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.548   3.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.175   2.165   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.706   2.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.333   0.598   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.864   0.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.246   0.905   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.755   3.215   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.423   3.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.756   2.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.090   3.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.424   2.445   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.757   3.215   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Value	Source
5-(1-Hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoic acid	Generator

Chemical Formula

C₃₉H₆₆O₄

Average Mass

598.9530 Da

Monoisotopic Mass

598.49611 Da

IUPAC Name

5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate

Traditional Name

5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC(OC1CCCCC)C(O)CCCCCCCC=C

InChI Identifier

InChI=1S/C39H66O4/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-33-39(41)43-38-34-37(42-36(38)32-28-9-6-3)35(40)31-29-26-24-13-11-8-5-2/h5,14-15,17-18,20-21,23,25,35-38,40H,2,4,6-13,16,19,22,24,26-34H2,1,3H3

InChI Key

PNOKQQPPAQVXES-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
Notheia anomala	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
C-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acid ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.19	ALOGPS
logP	12.02	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	188.24 m³·mol⁻¹	ChemAxon
Polarizability	77.03 Å³	ChemAxon
Number of Rings	1	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

74052260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate (NP0190989)

MOL for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

3D MOL for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

3D SDF for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

3D-SDF for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

PDB for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

3D PDB for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

SMILES for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

INCHI for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

Structure for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)

3D Structure for NP0190989 (5-(1-hydroxydec-9-en-1-yl)-2-pentyloxolan-3-yl icosa-5,8,11,14-tetraenoate)