NP-MRD: Showing NP-Card for Leukotriene F4 (NP0087513)

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Record Information

Version

2.0

Created at

2022-05-11 16:51:48 UTC

Updated at

2022-05-11 16:51:48 UTC

NP-MRD ID

NP0087513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leukotriene F4

Description

Leukotriene F4 belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Leukotriene F4 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921272D          

 51 50  0  0  1  0            999 V2000
    4.7035    8.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 41  1  4  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652305221921272D          

 51 50  0  0  1  0            999 V2000
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    0.6528    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -4.3004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    1.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4274    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5075   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -4.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -5.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    5.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    7.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    5.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    3.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -4.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    1.9360    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 30 25  2  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  4  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  2  0  0  0  0
 38 28  1  0  0  0  0
 39 20  1  0  0  0  0
 24 39  1  1  0  0  0
 40  6  1  0  0  0  0
  7 41  1  4  0  0  0
 42  9  1  0  0  0  0
 10 43  1  4  0  0  0
 44 11  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 16  1  0  0  0  0
 21 48  1  1  0  0  0
 22 49  1  1  0  0  0
 23 50  1  6  0  0  0
 24 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CCCCC)=C([H])CC([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=O)[C@@]([H])(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6?,10-9?,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
PYSODLWHFWCFLV-IXWXEKDISA-N

> <FORMULA>
C28H44N2O8S

> <MOLECULAR_WEIGHT>
568.723

> <EXACT_MASS>
568.281837084

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95266174158485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.9604186723071266

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8542339497215434

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7898956816744018

> <JCHEM_PKA_STRONGEST_BASIC>
9.536148378032886

> <JCHEM_POLAR_SURFACE_AREA>
190.73999999999998

> <JCHEM_REFRACTIVITY>
156.22920000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.780  15.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.772  14.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.259  14.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.251  13.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.739  13.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.731  12.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.219  12.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.210  11.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.714  10.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.294   9.143   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.210   7.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.798   6.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.294   5.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.731   0.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.219   0.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.302   3.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.235  -1.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.318  -6.572   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.310  -5.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.302  -0.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.814  -8.027   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.714   2.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.798   2.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.814  -3.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.747  -1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.822  -9.192   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.822  -1.043   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.302  -8.318   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -1.806  -2.789   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       1.723   3.323   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.326  -3.662   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.251  -2.789   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.755  -0.170   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.318 -10.647   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.334  -8.901   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.830  -2.207   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.326   0.413   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0      -1.806   1.286   0.000  0.00  0.00           S+0
HETATM   40  H   UNK     0       3.235  11.181   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.714  14.382   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.227  10.017   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.806   9.435   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.723   7.397   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.310   6.815   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.219   4.778   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.814   4.196   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.326  -7.736   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.814   0.121   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.294   0.995   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.210   3.614   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   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   16   46                                                  
CONECT   14   15   17                                                       
CONECT   15   14   23                                                       
CONECT   16   13   24   47                                                  
CONECT   17   14   26                                                       
CONECT   18   19   21                                                       
CONECT   19   18   25                                                       
CONECT   20   22   39                                                       
CONECT   21   18   27   29   48                                             
CONECT   22   20   28   30   49                                             
CONECT   23   15   24   31   50                                             
CONECT   24   16   23   39   51                                             
CONECT   25   19   30   32                                                  
CONECT   26   17   33   34                                                  
CONECT   27   21   35   36                                                  
CONECT   28   22   37   38                                                  
CONECT   29   21                                                            
CONECT   30   22   25                                                       
CONECT   31   23                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   28                                                            
CONECT   39   20   24                                                       
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   16                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄N₂O₈S

Average Mass

568.7230 Da

Monoisotopic Mass

568.28184 Da

IUPAC Name

(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Traditional Name

(5S,6R,7E,9E)-6-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]C(CCCCC)=C([H])CC([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=O)[C@@]([H])(O)CCCC(O)=O

InChI Identifier

InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6?,10-9?,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

InChI Key

PYSODLWHFWCFLV-IXWXEKDISA-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

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
L-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Thia fatty acid
Hydroxy fatty acid
N-acyl-amine
Fatty amide
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.77	ALOGPS
logP	1.96	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	190.74 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	156.23 m³·mol⁻¹	ChemAxon
Polarizability	62.95 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

FDB023925

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Leukotriene F4 (NP0087513)

MOL for NP0087513 (Leukotriene F4)

3D MOL for NP0087513 (Leukotriene F4)

3D SDF for NP0087513 (Leukotriene F4)

3D-SDF for NP0087513 (Leukotriene F4)

PDB for NP0087513 (Leukotriene F4)

3D PDB for NP0087513 (Leukotriene F4)

SMILES for NP0087513 (Leukotriene F4)

INCHI for NP0087513 (Leukotriene F4)

Structure for NP0087513 (Leukotriene F4)

3D Structure for NP0087513 (Leukotriene F4)