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Showing metabocard for 4-Nitrophenyl valerate (HMDB0246545)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:41 UTC
Update Date2021-09-26 22:55:42 UTC
HMDB IDHMDB0246545
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrophenyl valerate
Description4-Nitrophenyl valerate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review a significant number of articles have been published on 4-Nitrophenyl valerate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl valerate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl valerate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246545 (4-Nitrophenyl valerate)


  Mrv1652309112101332D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
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3D MOL for HMDB0246545 (4-Nitrophenyl valerate)

HMDB0246545
     RDKit          3D
4-Nitrophenyl valerate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0806    0.2186   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.8136   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3620    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.9173    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.7461    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.8485   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4565    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.2808    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.2681    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.9911    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.2722   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -0.5790   -0.8357 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1254    0.2823   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -1.8667   -1.2175 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0500   -1.2661   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.9923    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.1091   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.5366   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.1821   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.9725   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.7822   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.3253    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.1364    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.7160    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.2342    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    2.2764    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.7784   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.2882   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -1.8214    0.5568 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  9 26  1  0
 10 27  1  0
 15 28  1  0
 16 29  1  0
M  CHG  2  12   1  14  -1
M  END
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3D SDF for HMDB0246545 (4-Nitrophenyl valerate)


  Mrv1652309112101332D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0246545

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3

> <INCHI_KEY>
RJQXEHRFVKJLJO-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.676372654740263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitrophenyl pentanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.1101641566666673

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.177358590528032

> <JCHEM_POLAR_SURFACE_AREA>
69.44

> <JCHEM_REFRACTIVITY>
57.33980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246545 (4-Nitrophenyl valerate)

HMDB0246545
     RDKit          3D
4-Nitrophenyl valerate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0806    0.2186   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.8136   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3620    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.9173    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.7461    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.8485   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4565    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.2808    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.2681    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.9911    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.2722   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -0.5790   -0.8357 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1254    0.2823   -1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -1.8667   -1.2175 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0500   -1.2661   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.9923    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.1091   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.5366   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.1821   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.9725   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.7822   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.3253    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.1364    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.7160    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.2342    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    2.2764    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    1.7784   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.2882   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -1.8214    0.5568 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  9 26  1  0
 10 27  1  0
 15 28  1  0
 16 29  1  0
M  CHG  2  12   1  14  -1
M  END
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PDB for HMDB0246545 (4-Nitrophenyl valerate)

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  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0246545 (4-Nitrophenyl valerate)

COMPND    HMDB0246545
HETATM    1  C1  UNL     1       4.081   0.219  -0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.292  -0.814  -0.109  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.017  -0.362   1.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.225   0.917   1.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.919   0.746   0.647  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.756   0.849  -0.598  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.208   0.456   1.392  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.467   0.281   0.853  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.408   1.268   0.684  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.650   0.991   0.131  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.982  -0.272  -0.264  1.00  0.00           C  
HETATM   12  N1  UNL     1      -5.253  -0.579  -0.836  1.00  0.00           N1+
HETATM   13  O3  UNL     1      -6.125   0.282  -1.005  1.00  0.00           O  
HETATM   14  O4  UNL     1      -5.539  -1.867  -1.217  1.00  0.00           O1-
HETATM   15  C10 UNL     1      -3.050  -1.266  -0.099  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.810  -0.992   0.452  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.454   1.109  -1.019  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.935   0.537  -0.212  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.410  -0.182  -1.831  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.296  -0.972  -0.606  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.817  -1.782  -0.165  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.914  -0.325   1.929  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.350  -1.136   1.766  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.836   1.716   0.828  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.115   1.234   2.375  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.148   2.276   0.997  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.391   1.778  -0.001  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.274  -2.288  -0.401  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.112  -1.821   0.557  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   16   28
CONECT   16   29
END
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SMILES for HMDB0246545 (4-Nitrophenyl valerate)

CCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0246545 (4-Nitrophenyl valerate)

InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Nitrophenyl valeric acidGenerator
p-Nitrophenyl-valerateHMDB
Paranitrophenyl valerateHMDB
Chemical FormulaC11H13NO4
Average Molecular Weight223.228
Monoisotopic Molecular Weight223.084457903
IUPAC Name4-nitrophenyl pentanoate
Traditional Name4-nitrophenyl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3
InChI KeyRJQXEHRFVKJLJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Carboxylic acid ester
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.93ALOGPS
logP3.11ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.34 m³·mol⁻¹ChemAxon
Polarizability22.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.97230932474
DeepCCS[M-H]-144.630932474
DeepCCS[M-2H]-179.5430932474
DeepCCS[M+Na]+155.83230932474
AllCCS[M+H]+150.132859911
AllCCS[M+H-H2O]+146.432859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-151.932859911
AllCCS[M+Na-2H]-152.232859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Nitrophenyl valerateCCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O2779.3Standard polar33892256
4-Nitrophenyl valerateCCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O1808.7Standard non polar33892256
4-Nitrophenyl valerateCCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O1774.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl valerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-8900000000-1dbec8d6d163717f52f02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl valerate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID464069
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound532714
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]