Np mrd loader

Showing NP-Card for (3S)-3-Hydroxylinoleoyl-CoA (NP0339007)

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Record Information
Version2.0
Created at2024-09-11 19:12:47 UTC
Updated at2024-09-11 19:12:47 UTC
NP-MRD IDNP0339007
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S)-3-Hydroxylinoleoyl-CoA
Description(3S)-3-Hydroxylinoleoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms (3S)-3-Hydroxylinoleoyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)


  Mrv0541 02251208052D          

 68 70  0  0  1  0            999 V2000
    1.0515  -16.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160  -17.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009  -17.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653  -18.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502  -19.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147  -19.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996  -20.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050  -21.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255  -21.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611  -20.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816  -20.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
M  CHG  4  40  -1  44  -1  56  -1  57  -1
M  END
Download

3D MOL for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)

Download
3D SDF for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)

  Mrv0541 02251208052D          

 68 70  0  0  1  0            999 V2000
    1.0515  -16.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160  -17.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3155  -13.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8079  -11.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3955  -12.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 59  1  1  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 59 60  1  0  0  0  0
 59 68  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
M  CHG  4  40  -1  44  -1  56  -1  57  -1
M  END
> <DATABASE_ID>
NP0339007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCC[C@H](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/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t27-,28+,32-,33-,34?,38+/m0/s1

> <INCHI_KEY>
ICMPOMMDSLXBOC-VDDVCRISSA-J

> <FORMULA>
C39H62N7O18P3S

> <MOLECULAR_WEIGHT>
1041.932

> <EXACT_MASS>
1041.308488441

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.89151863917391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-({2-[(2-{[(3S,9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-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>
3.00

> <JCHEM_LOGP>
-1.560799428299687

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
395.1799999999999

> <JCHEM_REFRACTIVITY>
245.11180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-({2-[(2-{[(3S,9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-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 NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)
Download
PDB for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)
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       1.963 -30.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.337 -31.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.242 -33.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.615 -34.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.520 -35.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.894 -37.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.799 -38.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.331 -38.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.236 -39.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.768 -39.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.394 -37.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.926 -37.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.552 -36.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.084 -36.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.710 -34.834   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.242 -34.674   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.147 -35.919   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.868 -33.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.399 -33.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.026 -31.699   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      16.305 -34.352   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      17.836 -34.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.742 -35.436   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.273 -35.276   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.178 -36.521   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.552 -37.928   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.710 -36.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.615 -37.606   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      25.147 -37.445   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      26.052 -38.691   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      25.425 -40.098   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.584 -38.530   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.489 -39.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.210 -37.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.803 -36.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.617 -37.750   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.836 -35.716   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.931 -34.471   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      28.558 -33.064   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      27.151 -32.437   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      29.964 -33.690   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      29.184 -31.657   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      28.279 -30.411   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      27.033 -31.316   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      29.525 -29.506   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      27.373 -29.165   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      28.000 -27.758   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.095 -26.512   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.555 -26.512   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      25.079 -25.047   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.325 -24.142   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.325 -22.602   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      27.571 -25.047   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      29.035 -24.572   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      30.180 -25.602   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      29.149 -26.747   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      31.210 -24.458   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      31.324 -26.632   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      23.614 -24.572   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      22.368 -25.477   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      21.122 -24.572   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      21.598 -23.107   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.828 -21.773   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      19.288 -21.773   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      21.598 -20.440   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      23.138 -20.440   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      23.908 -21.773   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      23.138 -23.107   0.000  0.00  0.00           C+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   59                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   48   51   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   50   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   59   62   67                                                  
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Download
3D PDB for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)
Download
SMILES for NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)
CCCCC\C=C/C\C=C/CCCCC[C@H](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 NP0339007 ((3S)-3-Hydroxylinoleoyl-CoA)
InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t27-,28+,32-,33-,34?,38+/m0/s1
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View in JSmol
Synonyms
ValueSource
(3S)-3-Hydroxy-cis,cis-9,12-octadecadienoyl-CoAHMDB
(3S)-3-Hydroxy-cis,cis-9,12-octadecadienoyl-coenzyme AHMDB
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-CoAHMDB
3(S)-Hydroxy-9Z,12Z-octadecadienoyl-coenzyme AHMDB
3(S)-Hydroxy-cis,cis-9,12-octadecadienoyl-coenzime aHMDB
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-CoAHMDB
3(S)-Hydroxyoctadeca-cis,cis-9,12-dienoyl-coenzyme AHMDB
Chemical FormulaC39H62N7O18P3S
Average Mass1041.9320 Da
Monoisotopic Mass1041.30849 Da
IUPAC Name3-hydroxy-3-({2-[(2-{[(3S,9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-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-hydroxy-3-({2-[(2-{[(3S,9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-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
CCCCC\C=C/C\C=C/CCCCC[C@H](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/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-28,32-34,38,47,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t27-,28+,32-,33-,34?,38+/m0/s1
InChI KeyICMPOMMDSLXBOC-VDDVCRISSA-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 fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a 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 fatty acyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • N-substituted imidazole
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • N-acyl-amine
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP3ALOGPS
logP-1.6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area395.18 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity245.11 m³·mol⁻¹ChemAxon
Polarizability101.89 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 IDFDB029087  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481430  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available