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Showing NP-Card for Tetracosatetraenoic acid (24:4n-6) (NP0334200)

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Record Information
Version2.0
Created at2024-09-09 22:36:40 UTC
Updated at2024-09-09 22:36:41 UTC
NP-MRD IDNP0334200
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetracosatetraenoic acid (24:4n-6)
DescriptionTetracosatetraenoic acid n-6 is metabolized to radiolabelled monohydroxylated fatty acids (predominantly the 9-hydroxy positional isomer) but not to other lipoxygenase or cyclooxygenase products by the calcium ionophore-stimulated cells. (PMID: 8049246 ) Oxidation of tetracosatetraenoic acid n-6 is relatively normal in adrenoleukodystrophy cells and in the cells from one PD,peroxisomal disease patient [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334200 (Tetracosatetraenoic acid (24:4n-6))


  Mrv1572004261606472D          

 34 33  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    3.4618    0.0000 H   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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
Download

3D MOL for NP0334200 (Tetracosatetraenoic acid (24:4n-6))

Download
3D SDF for NP0334200 (Tetracosatetraenoic acid (24:4n-6))

  Mrv1572004261606472D          

 34 33  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    3.4618    0.0000 H   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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+

> <INCHI_KEY>
RZHACVKGHNMWOP-ZWZRQGCWSA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.582

> <EXACT_MASS>
360.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64984400168157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-tetracosa-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
8.725190617333332

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.813522034027803

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
118.3347

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosatetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334200 (Tetracosatetraenoic acid (24:4n-6))
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PDB for NP0334200 (Tetracosatetraenoic acid (24:4n-6))
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.533   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.866   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.200   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.534   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.867   8.772   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.867  10.312   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      43.201   8.002   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      31.198  10.312   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      32.532   6.462   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      33.865  10.312   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      35.199   6.462   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      36.533  10.312   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      37.866   6.462   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      39.200  10.312   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      40.534   6.462   0.000  0.00  0.00           H+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   27                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

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3D PDB for NP0334200 (Tetracosatetraenoic acid (24:4n-6))
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SMILES for NP0334200 (Tetracosatetraenoic acid (24:4n-6))
[H]\C(CCCCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O
Download
INCHI for NP0334200 (Tetracosatetraenoic acid (24:4n-6))
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+
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View in JSmol
Synonyms
ValueSource
Tetracosatetraenoate N-6Generator
Tetracosatetraenoic acidMeSH
Tetracosatetraenoic acid, (all-Z)-isomerMeSH
Chemical FormulaC24H40O2
Average Mass360.5820 Da
Monoisotopic Mass360.30283 Da
IUPAC Name(2E,4E,6E,8E)-tetracosa-2,4,6,8-tetraenoic acid
Traditional Nametetracosatetraenoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O
InChI Identifier
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+
InChI KeyRZHACVKGHNMWOP-ZWZRQGCWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentVery 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.95ALOGPS
logP8.73ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity118.33 m³·mol⁻¹ChemAxon
Polarizability48.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440264  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References