Np mrd loader

Showing NP-Card for 16,18-Oxo-18-CoA-dinor-LTE4 (NP0339057)

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Record Information
Version2.0
Created at2024-09-11 19:29:03 UTC
Updated at2024-09-11 19:29:03 UTC
NP-MRD IDNP0339057
Secondary Accession NumbersNone
Natural Product Identification
Common Name16,18-Oxo-18-CoA-dinor-LTE4
Description16,18-Oxo-18-CoA-dinor-LTE4 belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 16,18-Oxo-18-CoA-dinor-LTE4 is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)


  Mrv0541 02251208072D          

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M  END
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3D MOL for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)

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3D SDF for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)

  Mrv0541 02251208072D          

 78 80  0  0  1  0            999 V2000
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 71  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  2  0  0  0  0
M  CHG  4   7  -1  11  -1  23  -1  24  -1
M  END
> <DATABASE_ID>
NP0339057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1

> <INCHI_KEY>
IPTNGKBINTWILB-MOGVCQQGSA-J

> <FORMULA>
C42H61N8O23P3S2

> <MOLECULAR_WEIGHT>
1203.025

> <EXACT_MASS>
1202.250381214

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
113.88498392609435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-5.995951716716485

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.7775672420106492

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8090584452853564

> <JCHEM_PKA_STRONGEST_BASIC>
9.130328366113016

> <JCHEM_POLAR_SURFACE_AREA>
512.87

> <JCHEM_REFRACTIVITY>
274.73720000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)
Download
PDB for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      20.114  -8.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.953  -7.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.792  -5.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.421  -7.484   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.795  -8.891   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      16.263  -9.051   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      16.424 -10.583   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      16.102  -7.520   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.732  -9.213   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      14.105 -10.619   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      15.512 -11.246   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      12.698  -9.993   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.479 -12.026   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.384 -13.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.758 -14.679   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.528 -16.013   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.497 -17.157   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.090 -16.531   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.757 -17.301   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.251 -14.999   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.107 -13.969   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      11.427 -12.462   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      12.934 -12.783   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0       9.921 -12.142   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      11.747 -10.956   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      13.817 -18.663   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.224 -19.290   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      15.063 -20.822   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.557 -21.142   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.787 -22.475   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.557 -23.809   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      11.247 -22.475   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.477 -21.142   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.247 -19.808   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.787 -19.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.484  -7.162   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.390  -8.408   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.111  -5.755   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.206  -4.509   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      23.642  -5.594   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      24.547  -6.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.079  -6.679   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.984  -7.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      26.358  -9.332   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      28.516  -7.764   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      29.421  -9.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.953  -8.849   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      31.858 -10.095   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      33.389  -9.934   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      34.016  -8.527   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      34.295 -11.179   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.668 -12.586   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.137 -12.747   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      34.573 -13.832   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.105 -13.671   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.010 -14.917   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.542 -14.756   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      39.447 -16.002   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      38.821 -17.409   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.726 -18.655   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.099 -20.062   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.005 -21.308   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      39.378 -22.714   0.000  0.00  0.00           C+0
HETATM   64  S   UNK     0      40.283 -23.960   0.000  0.00  0.00           S+0
HETATM   65  C   UNK     0      39.657 -25.367   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      40.562 -26.613   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      42.094 -26.452   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      39.936 -28.020   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      38.404 -28.181   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      40.841 -29.266   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      37.846 -22.875   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      37.220 -24.282   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      36.941 -21.630   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      35.410 -21.791   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      34.505 -20.545   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      32.973 -20.706   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      32.068 -19.460   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      32.347 -22.112   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   17   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   26   29   34                                                  
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   71                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   63   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

Download
3D PDB for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)
Download
SMILES for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
Download
INCHI for NP0339057 (16,18-Oxo-18-CoA-dinor-LTE4)
InChI=1S/C42H65N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
CoA-18-COOH-16-oxo-Dinor-lte(,4)HMDB
coenzyme A-18-COOH-16-oxo-Dinor-lte(,4)HMDB
Chemical FormulaC42H61N8O23P3S2
Average Mass1203.0250 Da
Monoisotopic Mass1202.25038 Da
IUPAC Name3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C42H65N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
InChI KeyIPTNGKBINTWILB-MOGVCQQGSA-J
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 long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is  3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentLong-chain 3-oxoacyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Pentose phosphate
    • 

  • Long-chain fatty acid
    • 

  • Cysteine or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Beta amino acid or derivatives
    • 

  • S-alkyl-l-cysteine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Alpha-amino acid or derivatives
    • 

  • Alpha-amino acid
    • 

  • 6-aminopurine
    • 

  • D-alpha-amino acid
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Hydroxy fatty acid
    • 

  • Thia fatty acid
    • 

  • Aminopyrimidine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Fatty acid
    • 

  • Imidolactam
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • 1,3-dicarbonyl compound
    • 

  • Unsaturated fatty acid
    • 

  • Pyrimidine
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Carbothioic s-ester
    • 

  • Amino acid
    • 

  • Amino acid or derivatives
    • 

  • Ketone
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Thioether
    • 

  • Dialkylthioether
    • 

  • Carboxylic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Carboxylic acid
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organosulfur compound
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0ALOGPS
logP-6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area512.87 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity274.74 m³·mol⁻¹ChemAxon
Polarizability113.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029139  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481480  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available