NP-MRD: Showing NP-Card for 2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid (NP0147331)

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Record Information

Version

2.0

Created at

2022-09-02 02:55:15 UTC

Updated at

2022-09-02 02:55:15 UTC

NP-MRD ID

NP0147331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid

Description

2-(9R-(15z-docosenoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2-(9r-(15z-docosenoyloxy)-3-methyl-2z-decenoyloxy)-ethanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309022204552D          

 43 42  0  0  1  0            999 V2000
    8.7051   -6.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5289   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038   -4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   -4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491   -6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980   -5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4721   -6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211   -5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3303   -2.6139    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 43  1  0  0  0  0
M  END

     RDKit          3D

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 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 43107  1  0
M  END

  Mrv1652309022204552D          

 43 42  0  0  1  0            999 V2000
    8.7051   -6.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5289   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038   -4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   -4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491   -6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980   -5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4721   -6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211   -5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8952   -6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -6.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3182   -6.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0672   -6.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7412   -6.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4902   -6.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1643   -6.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9132   -6.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5873   -6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124   -7.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3363   -6.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4112   -5.8023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7371   -5.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8342   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5832   -5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0062   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6803   -6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6054   -7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4293   -5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5042   -5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8301   -4.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2531   -4.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3280   -3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0770   -3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1519   -2.6888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2268   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9735   -2.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3303   -2.6139    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 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
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC\C(C)=C/C(=O)OCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1

> <INCHI_KEY>
UVAQPIXHYOHSAY-XOTFYESOSA-N

> <FORMULA>
C35H64O7S

> <MOLECULAR_WEIGHT>
628.95

> <EXACT_MASS>
628.437275575

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.29084350418677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.991745622333337

> <ALOGPS_LOGS>
-7.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9841616478543669

> <JCHEM_PKA_STRONGEST_BASIC>
-6.605570291528671

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
178.36880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.249 -12.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.389 -10.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.787 -10.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.927  -8.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.325  -8.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.583  -8.894   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.444 -10.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.702 -11.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.100 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.358 -11.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.756 -10.912   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.015 -11.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.413 -11.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.671 -12.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.069 -11.396   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.327 -12.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.725 -11.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.984 -12.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382 -11.880   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.640 -12.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.038 -12.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.296 -13.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.157 -14.544   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.694 -12.365   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.834 -10.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.576  -9.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.232 -10.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.491 -11.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.889 -10.427   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.147 -11.315   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.545 -10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.803 -11.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.663 -13.091   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      51.201 -10.912   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.341  -9.378   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      50.083  -8.490   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      52.739  -8.732   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      52.879  -7.199   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      54.277  -6.553   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      54.417  -5.019   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      54.557  -3.486   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      55.951  -5.159   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      52.883  -4.879   0.000  0.00  0.00           O+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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-(9R-(15Z-Docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonate	Generator
2-(9R-(15Z-Docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulphonate	Generator
2-(9R-(15Z-Docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulphonic acid	Generator

Chemical Formula

C₃₅H₆₄O₇S

Average Mass

628.9500 Da

Monoisotopic Mass

628.43728 Da

IUPAC Name

2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethane-1-sulfonic acid

Traditional Name

2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC\C(C)=C/C(=O)OCCS(O)(=O)=O

InChI Identifier

InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1

InChI Key

UVAQPIXHYOHSAY-XOTFYESOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax diesters (LMFA07020002 )

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	6.37	ALOGPS
logP	10.99	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	178.37 m³·mol⁻¹	ChemAxon
Polarizability	77.29 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

8436502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10261023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid (NP0147331)

MOL for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

3D MOL for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

3D SDF for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

3D-SDF for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

PDB for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

3D PDB for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

SMILES for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

INCHI for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

Structure for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)

3D Structure for NP0147331 (2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid)