NP-MRD: Showing NP-Card for Docosatrienoic acid (NP0136900)

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Record Information

Version

2.0

Created at

2022-05-12 15:26:36 UTC

Updated at

2022-05-12 15:26:36 UTC

NP-MRD ID

NP0136900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Docosatrienoic acid

Description

Docosatrienoic acid, also known as docosatrienoate or fa(22:3(13Z,16Z,19Z)), 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. A long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). Docosatrienoic acid was first documented in 1995 (PMID: 8714386). Docosatrienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
   -8.2794    0.6667   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219   -0.3800   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -1.6646   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -2.2720   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -1.7966    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -1.6467   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -0.5251   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.7219    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.3982    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    0.9994    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.1859    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    0.2766    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.0597    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.5320   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.3649   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.8163   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -0.4372   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -0.2048   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.6392   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    0.8638   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557   -0.3449   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -1.1532    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600   -2.2315    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -0.7352    1.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4098    0.4572   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1233    1.6841   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2440    0.5701   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2732   -0.5258    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6192    0.0362    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624   -2.1004   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -3.2245   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6158   -2.6902    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -0.9808    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -2.5661   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110   -0.5182   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    0.7037    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    1.4780   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    2.3905    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.6996    2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -1.0204    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -0.6273    2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.8223    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.6830    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.9314    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    0.3734   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    2.1638    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    2.2203   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -0.3124   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.1471    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.4495    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    1.4359   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -1.0594   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.0025    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    0.3071   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -1.2066   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8691    1.6438   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480    0.3167    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427    1.4089   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384    1.5609    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -0.9658   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    0.0312   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184   -0.8149    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
M  END


  Mrv1652304202022022D          

 24 23  0  0  0  0            999 V2000
 9996.3582 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0731 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7879 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5030 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2174 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9331 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7581 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4737 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1873 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0143 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7279 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4436 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2685 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.9863 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.6998 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6434 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9284 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2136 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4987 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7839 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0689 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3520 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6372 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3520 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0136900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
WBBQTNCISCKUMU-PDBXOOCHSA-N

> <FORMULA>
C22H38O2

> <MOLECULAR_WEIGHT>
334.5359

> <EXACT_MASS>
334.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32642059215165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.838229797666668

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.0394

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DTrE

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0    8659.8698663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.2038663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.5378663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.8728663.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.2068663.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.5428663.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.0828663.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.4188663.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8670.7508663.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8672.2938663.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8673.6258663.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8674.9618663.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.5018663.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8677.8418663.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8679.1738663.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.5348663.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8657.2008663.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8655.8658663.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8654.5318663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8653.1978663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8651.8628663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8650.5248663.832   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8649.1898663.064   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8650.5248665.373   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1   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                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(13Z,16Z,19Z) Docosatrienoic acid	ChEBI
all-cis-13,16,19 Docosatrienoic acid	ChEBI
(13Z,16Z,19Z) Docosatrienoate	Generator
all-cis-13,16,19 Docosatrienoate	Generator
Docosatrienoate	Generator
13,16,19-Docosatrienoate	HMDB
13,16,19-Docosatrienoic acid	HMDB
(13Z,16Z,19Z)-Docosatrienoate	HMDB
(13Z,16Z,19Z)-13,16,19-Docosatrienoic acid	HMDB
FA(22:3(13Z,16Z,19Z))	HMDB
FA(22:3n3)	HMDB
cis-13,cis-16,cis-19-Docosatrienoic acid	HMDB
Docosatrienoic acid	HMDB

Chemical Formula

C₂₂H₃₈O₂

Average Mass

334.5359 Da

Monoisotopic Mass

334.28718 Da

IUPAC Name

(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

Traditional Name

DTrE

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-

InChI Key

WBBQTNCISCKUMU-PDBXOOCHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-3 fatty acid (CHEBI:77807 )
docosatrienoic acid (CHEBI:77807 )
Unsaturated fatty acids (LMFA01030408 )

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	7.92	ALOGPS
logP	7.84	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.95	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	17	ChemAxon
Refractivity	108.04 m³·mol⁻¹	ChemAxon
Polarizability	43.33 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

HMDB0002823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019146

KNApSAcK ID

Not Available

Chemspider ID

4471982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

195

PubChem Compound

5312557

PDB ID

Not Available

ChEBI ID

77807

Good Scents ID

Not Available

References

General References

Krutetskaia ZI, Lebedev OE, Roshchina NG, Butov SN: [The effect of docosatrienoic acid on the potassium channels of outward rectification in the membrane of rat peritoneal macrophages]. Fiziol Zh Im I M Sechenova. 1995 Jul;81(7):111-9. [PubMed:8714386 ]

Showing NP-Card for Docosatrienoic acid (NP0136900)

MOL for NP0136900 (Docosatrienoic acid)

3D MOL for NP0136900 (Docosatrienoic acid)

3D SDF for NP0136900 (Docosatrienoic acid)

3D-SDF for NP0136900 (Docosatrienoic acid)

PDB for NP0136900 (Docosatrienoic acid)

3D PDB for NP0136900 (Docosatrienoic acid)

SMILES for NP0136900 (Docosatrienoic acid)

INCHI for NP0136900 (Docosatrienoic acid)

Structure for NP0136900 (Docosatrienoic acid)

3D Structure for NP0136900 (Docosatrienoic acid)