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Showing NP-Card for leukotriene-D4 (NP0339920)

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Record Information
Version2.0
Created at2024-09-12 00:13:23 UTC
Updated at2024-09-12 00:13:23 UTC
NP-MRD IDNP0339920
Secondary Accession NumbersNone
Natural Product Identification
Common Nameleukotriene-D4
DescriptionLeukotriene-D4 belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on leukotriene-D4.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339920 (leukotriene-D4)


  Mrv2104 05272302452D          

 34 33  0  0  0  0            999 V2000
   15.6020    9.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8094    9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149   10.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223   10.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278   10.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   10.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407   11.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499    9.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591    8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    7.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    7.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    6.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    6.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    4.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.7715    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1180    4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    6.2037    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    8.0720    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    3.8012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6665    2.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    6.5469    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
  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  0  0  0  0
 15 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
 31 33  2  0  0  0  0
 27 34  1  0  0  0  0
M  CHG  3  24  -1  26   1  32  -1
M  RAD  1  26   2
M  END
Download

3D MOL for NP0339920 (leukotriene-D4)

Download
3D SDF for NP0339920 (leukotriene-D4)

  Mrv2104 05272302452D          

 34 33  0  0  0  0            999 V2000
   15.6020    9.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8094    9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2149   10.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223   10.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278   10.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   10.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407   11.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499    9.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591    8.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    7.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    7.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    6.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    6.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    4.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.7715    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1180    4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    6.2037    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    8.0720    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    3.8012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6665    2.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    6.5469    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
  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  0  0  0  0
 15 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
 31 33  2  0  0  0  0
 27 34  1  0  0  0  0
M  CHG  3  24  -1  26   1  32  -1
M  RAD  1  26   2
M  END
> <DATABASE_ID>
NP0339920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CC=CC=CC(SCC([N+])C(=O)NCC([O-])=O)C(O)CCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19H2,1H3,(H,27,33)(H,29,30)(H,31,32)/q+1/p-2

> <INCHI_KEY>
QXDUDYBWDBKJSM-UHFFFAOYNA-L

> <FORMULA>
C25H36N2O6S

> <MOLECULAR_WEIGHT>
492.63

> <EXACT_MASS>
492.229956641

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.944593294050705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-[(carboxylatomethyl)carbamoyl]ethyl}azaniumyl

> <JCHEM_LOGP>
2.3738034777907204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.453952918407778

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.427543265284591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9959961778111985

> <JCHEM_POLAR_SURFACE_AREA>
152.64999999999998

> <JCHEM_REFRACTIVITY>
160.57530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-(carboxylatomethylcarbamoyl)ethyl}ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339920 (leukotriene-D4)
Download
PDB for NP0339920 (leukotriene-D4)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      29.124  18.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.644  18.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.534  19.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.055  18.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.945  19.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.466  19.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.356  20.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.876  20.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.506  18.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.027  18.201   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.657  16.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.177  16.279   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.808  14.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.328  14.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.958  12.862   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      12.478  12.435   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      12.109  10.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.629  10.512   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   9.018   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.369   7.950   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.779   8.590   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.410   7.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.560   5.173   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       5.820   7.736   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       9.519  11.580   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0      15.068  11.794   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.698  10.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.808   9.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.438   7.736   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.547   6.668   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.027   7.096   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0      16.177   5.173   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.547  12.221   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   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18                                                            
CONECT   27   15   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

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3D PDB for NP0339920 (leukotriene-D4)
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SMILES for NP0339920 (leukotriene-D4)
CCCCCC=CCC=CC=CC=CC(SCC([N+])C(=O)NCC([O-])=O)C(O)CCCC([O-])=O
Download
INCHI for NP0339920 (leukotriene-D4)
InChI=1/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19H2,1H3,(H,27,33)(H,29,30)(H,31,32)/q+1/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H36N2O6S
Average Mass492.6300 Da
Monoisotopic Mass492.22996 Da
IUPAC Name{2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-[(carboxylatomethyl)carbamoyl]ethyl}azaniumyl
Traditional Name{2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-(carboxylatomethylcarbamoyl)ethyl}ammonio
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CC=CC=CC(SCC([N+])C(=O)NCC([O-])=O)C(O)CCCC([O-])=O
InChI Identifier
InChI=1/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19H2,1H3,(H,27,33)(H,29,30)(H,31,32)/q+1/p-2
InChI KeyQXDUDYBWDBKJSM-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • Cysteine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Thia fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid salt
    • 

  • Dialkylthioether
    • 

  • Carboxylic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Carboxylic acid
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.37ChemAxon
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area152.65 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity160.58 m³·mol⁻¹ChemAxon
Polarizability54.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References