NP-MRD: Showing NP-Card for docosatetraenoic acid (NP0171649)

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Record Information

Version

2.0

Created at

2022-09-03 08:15:04 UTC

Updated at

2022-09-03 08:15:04 UTC

NP-MRD ID

NP0171649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

docosatetraenoic acid

Description

Adrenic acid, also known as adrenate, 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. Adrenic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, adrenic acid participates in a number of enzymatic reactions. In particular, adrenic acid can be biosynthesized from arachidonic acid; which is mediated by the enzyme elongation OF very long chain fatty acids protein 5. In addition, adrenic acid can be converted into tetracosatetraenoic acid (24:4N-6); which is catalyzed by the enzyme elongation OF very long chain fatty acids protein 4. In humans, adrenic acid is involved in alpha linolenic acid and linoleic acid metabolism. docosatetraenoic acid is found in Homo sapiens. docosatetraenoic acid was first documented in 1992 (PMID: 1642692). Adrenic acid, with regard to humans, has been linked to the inborn metabolic disorder isovaleric acidemia (PMID: 10478932).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
   10.3256   -0.0733    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3591    0.8153    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    1.2264    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    0.0490   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.5191   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -0.6113   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -0.7479   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.2133   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.4605    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -0.4723    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    0.1623    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.8492   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.7832    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.2838    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.9682    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.0006    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    0.4182    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -0.6578    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104   -0.0653    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867   -1.1784    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4915   -0.7160   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1158   -0.2308   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9391   -0.3449   -2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0716    0.3668   -2.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    0.4616    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -0.2087   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -1.0737    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489    1.7376    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.2567    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    1.8065   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    1.8332    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198   -0.6016   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045   -0.5793    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    1.3840   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    0.9176   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.3529   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.5957   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5579   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    1.0976   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -0.9609    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.9971    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.7808   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8570    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -1.6781   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.5907   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.0404    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.2116    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.4246   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    1.5289   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7386    1.2572    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.0958    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4983   -1.0653    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -1.4641    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    0.7250    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870    0.4400   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096   -2.0341   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6775   -1.5952    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9710    0.1434    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -1.5496   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9951    1.3807   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  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
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
M  END

LMFA01030178
  Mrv1652303312018252D          

 24 23  0  0  0  0            999 V2000
   11.4648    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1820    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851    6.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5884    6.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8851    7.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  1  0  0  0  0
  1 16  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0171649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
TWSWSIQAPQLDBP-DOFZRALJSA-N

> <FORMULA>
C22H36O2

> <MOLECULAR_WEIGHT>
332.52

> <EXACT_MASS>
332.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.3694022249114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
7.4763081410000005

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292438746737

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.15599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosatetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LMFA01030178                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-20         0                                  
HETATM    1  C   UNK     0      21.401  12.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.067  11.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.733  12.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.400  11.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.066  12.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.525  12.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.192  11.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.858  12.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.318  12.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.229  10.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.318   9.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.858   9.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.192  10.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.525   9.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.066   9.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.740  11.272   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.382  10.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.697   9.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.013  10.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.329   9.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.645  10.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.052  12.030   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.365  11.272   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.052  13.185   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   12   10                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16    1   22                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   16   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
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid	ChEBI
7,10,13,16-Docosatetraenoic acid	ChEBI
7Z,10Z,13Z,16Z-Docosatetraenoic acid	ChEBI
all-cis-7,10,13,16-Docosatetraenoic acid	ChEBI
cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure	ChEBI
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoate	Generator
7,10,13,16-Docosatetraenoate	Generator
7Z,10Z,13Z,16Z-Docosatetraenoate	Generator
all-cis-7,10,13,16-Docosatetraenoate	Generator
Adrenate	Generator
Adrenic acid, (Z)-isomer	HMDB
7,10,13,16-Docosatetraenoic acid (van) adrenate	HMDB
7,10,13,16-Docosatetraenoic acid (van) adrenic acid	HMDB
FA(22:4(7Z,10Z,13Z,16Z))	HMDB
(7Z,10Z,13Z,16Z)-Docosatetraenoate	HMDB

Chemical Formula

C₂₂H₃₆O₂

Average Mass

332.5200 Da

Monoisotopic Mass

332.27153 Da

IUPAC Name

(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid

Traditional Name

docosatetraenoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O

InChI Identifier

InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-

InChI Key

TWSWSIQAPQLDBP-DOFZRALJSA-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
Homo sapiens	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
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

docosatetraenoic acid (CHEBI:53487 )
Docosanoids (C16527 )
Polyunsaturated fatty acids (C16527 )
Unsaturated fatty acids (LMFA01030178 )

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	7.42	ALOGPS
logP	7.48	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.96	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	16	ChemAxon
Refractivity	109.16 m³·mol⁻¹	ChemAxon
Polarizability	41.37 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

HMDB0002226

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022918

KNApSAcK ID

Not Available

Chemspider ID

4593749

KEGG Compound ID

C16527

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

53487

Good Scents ID

Not Available

References

General References

Martinez M, Mougan I: Fatty acid composition of brain glycerophospholipids in peroxisomal disorders. Lipids. 1999 Jul;34(7):733-40. doi: 10.1007/s11745-999-0420-6. [PubMed:10478932 ]
Tardy B, Bordet JC, Berruyer M, Ffrench P, Dechavanne M: Priming effect of adrenic acid (22:4(n-6)) on tissue factor activity expressed by thrombin-stimulated endothelial cells. Atherosclerosis. 1992 Jul;95(1):51-8. doi: 10.1016/0021-9150(92)90175-g. [PubMed:1642692 ]
LOTUS database [Link]

Showing NP-Card for docosatetraenoic acid (NP0171649)

MOL for NP0171649 (docosatetraenoic acid)

3D MOL for NP0171649 (docosatetraenoic acid)

3D SDF for NP0171649 (docosatetraenoic acid)

3D-SDF for NP0171649 (docosatetraenoic acid)

PDB for NP0171649 (docosatetraenoic acid)

3D PDB for NP0171649 (docosatetraenoic acid)

SMILES for NP0171649 (docosatetraenoic acid)

INCHI for NP0171649 (docosatetraenoic acid)

Structure for NP0171649 (docosatetraenoic acid)

3D Structure for NP0171649 (docosatetraenoic acid)