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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:55:41 UTC

Update Date

2021-09-26 22:56:15 UTC

HMDB ID

HMDB0246905

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-

Description

4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. Based on a literature review very few articles have been published on 4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). [1,1'-biphenyl]-4-carbonitrile, 4'-(pentyloxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246905
     RDKit          3D
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.9246    0.1128    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.6608    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.5368    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.7773    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3897   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -1.1099   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.8393   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.8791    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.6800    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.5051   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.3390   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.3960   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -1.2221   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -0.0001   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    0.1781   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    0.3041   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.0514   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.8874   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5080   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.3451   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.2324    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.7304    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9568    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -0.1630   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    1.2668   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    2.3942    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.9445   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.4564    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.3573    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.1100   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0384   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.8290    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4808    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3600   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -2.0671   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    2.0263    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    1.7198    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.4739   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.1473   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
 18 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END


  Mrv1652309112101552D          

 20 21  0  0  0  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246905

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3

> <INCHI_KEY>
RDISTOCQRJJICR-UHFFFAOYSA-N

> <FORMULA>
C18H19NO

> <MOLECULAR_WEIGHT>
265.356

> <EXACT_MASS>
265.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.88112496718898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.087363780333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841213662077685

> <JCHEM_POLAR_SURFACE_AREA>
33.019999999999996

> <JCHEM_REFRACTIVITY>
81.85360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246905
     RDKit          3D
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.9246    0.1128    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.6608    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.5368    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.7773    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3897   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -1.1099   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.8393   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.8791    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.6800    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.5051   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.3390   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.3960   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -1.2221   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -0.0001   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    0.1781   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    0.3041   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.0514   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.8874   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5080   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.3451   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.2324    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.7304    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9568    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -0.1630   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    1.2668   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    2.3942    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.9445   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.4564    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.3573    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.1100   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0384   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.8290    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4808    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3600   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -2.0671   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    2.0263    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    1.7198    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.4739   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.1473   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
 18 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      20.005 -17.710   0.000  0.00  0.00           N+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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0246905
HETATM    1  C1  UNL     1      -5.925   0.113   1.523  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.727   0.661   0.147  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.500   1.537   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.237   0.777   0.392  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.029  -0.390  -0.519  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.896  -1.110  -0.242  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.564  -0.839  -0.277  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.298  -1.879   0.127  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.634  -1.680   0.116  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.242  -0.505  -0.271  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.694  -0.339  -0.265  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.547  -1.396  -0.513  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.915  -1.222  -0.503  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.502  -0.000  -0.250  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.930   0.178  -0.240  1.00  0.00           C  
HETATM   16  N1  UNL     1       9.080   0.304  -0.234  1.00  0.00           N  
HETATM   17  C15 UNL     1       5.643   1.051  -0.003  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.274   0.887  -0.010  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.401   0.508  -0.665  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.006   0.345  -0.669  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.968  -0.232   1.622  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.265  -0.730   1.781  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.816   0.957   2.252  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.705  -0.163  -0.583  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.628   1.267  -0.100  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.594   2.394   0.727  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.367   1.945  -0.981  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.390   1.456   0.366  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.298   0.357   1.424  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.906  -1.110  -0.456  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.092  -0.038  -1.584  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.120  -2.829   0.443  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.311  -2.481   0.427  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.099  -2.360  -0.714  1.00  0.00           H  
HETATM   35  H15 UNL     1       6.579  -2.067  -0.701  1.00  0.00           H  
HETATM   36  H16 UNL     1       6.103   2.026   0.200  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.603   1.720   0.185  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.795   1.474  -0.988  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.631   1.147  -1.002  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7
CONECT    7    8    8   20
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   19
CONECT   11   12   12   18
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   17
CONECT   15   16   16   16
CONECT   17   18   18   36
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   39
END

HMDB0246905
     RDKit          3D
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-
 39 40  0  0  0  0  0  0  0  0999 V2000
   -5.9246    0.1128    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.6608    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.5368    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.7773    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.3897   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -1.1099   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.8393   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.8791    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.6800    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.5051   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.3390   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -1.3960   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -1.2221   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -0.0001   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    0.1781   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    0.3041   -0.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.0514   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.8874   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5080   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.3451   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.2324    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.7304    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9568    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -0.1630   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    1.2668   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    2.3942    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.9445   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.4564    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.3573    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -1.1100   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0384   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.8290    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4808    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3600   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -2.0671   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    2.0263    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    1.7198    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.4739   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.1473   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
 18 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Galanin (1-12)-pro-substance p (5-11)	MeSH
Galantide	MeSH

Chemical Formula

C₁₈H₁₉NO

Average Molecular Weight

265.356

Monoisotopic Molecular Weight

265.146664236

IUPAC Name

4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile

Traditional Name

4'-(pentyloxy)-[1,1'-biphenyl]-4-carbonitrile

CAS Registry Number

Not Available

SMILES

CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3

InChI Key

RDISTOCQRJJICR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenylcarbonitriles

Alternative Parents

Substituents

Biphenylcarbonitrile
Phenoxy compound
Phenol ether
Benzonitrile
Alkyl aryl ether
Nitrile
Carbonitrile
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	5.09	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	33.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.85 m³·mol⁻¹	ChemAxon
Polarizability	31.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.937	30932474
DeepCCS	[M-H]-	168.579	30932474
DeepCCS	[M-2H]-	201.464	30932474
DeepCCS	[M+Na]+	177.085	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.8	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-	CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N	3348.0	Standard polar	33892256
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-	CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N	2316.7	Standard non polar	33892256
[1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-	CCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N	2462.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6v-9640000000-213e5770a6ecf3ac60fa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 10V, Positive-QTOF	splash10-014i-0290000000-0f2978b5292bfc655925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 20V, Positive-QTOF	splash10-00kv-3490000000-bcdcbdd7e0934c565e8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 40V, Positive-QTOF	splash10-015d-1920000000-c9cd540522dd05fdeb09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 10V, Negative-QTOF	splash10-03di-0190000000-0b4ce5385b48549a9425	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 20V, Negative-QTOF	splash10-03di-0390000000-6e502d548ab0b9decf8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- 40V, Negative-QTOF	splash10-00kf-0900000000-d3546ecc60e781000f87	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94047

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)- (HMDB0246905)

MOL for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

3D MOL for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

3D SDF for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

3D-SDF for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

PDB for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

3D PDB for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

SMILES for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

INCHI for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

Structure for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

3D Structure for HMDB0246905 ([1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra