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Showing metabocard for 4-Nitrophenyl butyrate (HMDB0246539)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:33:21 UTC
Update Date2021-09-26 22:55:41 UTC
HMDB IDHMDB0246539
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrophenyl butyrate
Descriptionp-nitrophenyl butyrate, also known as PNP-butyrate or PNPB, 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 p-nitrophenyl butyrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl butyrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl butyrate 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 HMDB0246539 (4-Nitrophenyl butyrate)


  Mrv1652309112101332D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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  2  0  0  0  0
  4  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
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
Download

3D MOL for HMDB0246539 (4-Nitrophenyl butyrate)

HMDB0246539
     RDKit          3D
4-Nitrophenyl butyrate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.7337   -0.6382   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.6527    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.3608   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    0.4490   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.2612   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.2936    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.1200    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.8452   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.5896   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    0.3514    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.6211    0.5625 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4899    1.4912    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -0.0409   -0.1560 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8112    1.0652    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.8242    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.2709   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    0.3908   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -1.0473    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.3297    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -1.6695   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    1.3528   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.0787   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -1.5785   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -1.1499   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8339    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.4017    1.6924 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  2  0
  4  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
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 15 26  1  0
M  CHG  2  11   1  13  -1
M  END
Download

3D SDF for HMDB0246539 (4-Nitrophenyl butyrate)


  Mrv1652309112101332D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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  2  0  0  0  0
  4  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
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0246539

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3

> <INCHI_KEY>
DVDUMIQZEUTAGK-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.201

> <EXACT_MASS>
209.068807838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.753591524781996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitrophenyl butanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.6655954916666666

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.177252559547652

> <JCHEM_POLAR_SURFACE_AREA>
69.44

> <JCHEM_REFRACTIVITY>
52.73880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246539 (4-Nitrophenyl butyrate)

HMDB0246539
     RDKit          3D
4-Nitrophenyl butyrate
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.7337   -0.6382   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.6527    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.3608   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    0.4490   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.2612   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.2936    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.1200    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.8452   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.5896   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    0.3514    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.6211    0.5625 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4899    1.4912    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -0.0409   -0.1560 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8112    1.0652    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.8242    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -1.2709   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    0.3908   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -1.0473    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.3297    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -1.6695   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    1.3528   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.0787   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -1.5785   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026   -1.1499   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.8339    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    1.4017    1.6924 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  2  0
  4  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
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 15 26  1  0
M  CHG  2  11   1  13  -1
M  END
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PDB for HMDB0246539 (4-Nitrophenyl butyrate)

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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0246539 (4-Nitrophenyl butyrate)

COMPND    HMDB0246539
HETATM    1  C1  UNL     1      -4.734  -0.638  -0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.224  -0.653   0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.625   0.361  -0.854  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.149   0.449  -0.706  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.556   1.261  -1.447  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.416  -0.294   0.179  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.960  -0.120   0.222  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.840  -0.845  -0.549  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.203  -0.590  -0.426  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.710   0.351   0.428  1.00  0.00           C  
HETATM   11  N1  UNL     1       5.095   0.621   0.563  1.00  0.00           N1+
HETATM   12  O3  UNL     1       5.490   1.491   1.359  1.00  0.00           O  
HETATM   13  O4  UNL     1       6.059  -0.041  -0.156  1.00  0.00           O1-
HETATM   14  C9  UNL     1       2.811   1.065   1.190  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.457   0.824   1.080  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.943  -1.271  -1.050  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.016   0.391  -0.431  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.302  -1.047   0.682  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.104  -0.330   1.152  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.861  -1.670  -0.072  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.039   1.353  -0.557  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.913   0.079  -1.886  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.440  -1.578  -1.214  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.903  -1.150  -1.024  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.134   1.834   1.896  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.780   1.402   1.692  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   15   25
CONECT   15   26
END
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SMILES for HMDB0246539 (4-Nitrophenyl butyrate)

CCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0246539 (4-Nitrophenyl butyrate)

InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
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Synonyms
ValueSource
4-Nitrophenyl butanoateChEBI
p-Nitrophenol butyrateChEBI
p-Nitrophenyl butanoateChEBI
Para-nitrophenyl butyrateChEBI
PNP-ButyrateChEBI
PNPBChEBI
4-Nitrophenyl butanoic acidGenerator
p-Nitrophenol butyric acidGenerator
p-Nitrophenyl butanoic acidGenerator
Para-nitrophenyl butyric acidGenerator
PNP-Butyric acidGenerator
p-Nitrophenyl butyric acidGenerator
p-NitrophenylbutyrateMeSH
4-Nitrophenyl butyric acidGenerator
p-Nitrophenyl butyrateMeSH
Chemical FormulaC10H11NO4
Average Molecular Weight209.201
Monoisotopic Molecular Weight209.068807838
IUPAC Name4-nitrophenyl butanoate
Traditional Name4-nitrophenyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
InChI KeyDVDUMIQZEUTAGK-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.5ALOGPS
logP2.67ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.74 m³·mol⁻¹ChemAxon
Polarizability20.75 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]+140.56930932474
DeepCCS[M-H]-137.30930932474
DeepCCS[M-2H]-172.23330932474
DeepCCS[M+Na]+148.49630932474
AllCCS[M+H]+146.032859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-147.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Nitrophenyl butyrateCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O2672.8Standard polar33892256
4-Nitrophenyl butyrateCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O1710.3Standard non polar33892256
4-Nitrophenyl butyrateCCCC(=O)OC1=CC=C(C=C1)[N+]([O-])=O1666.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-8900000000-c608db8aa2f59b36f4b52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitrophenyl butyrate 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 ID68343
KEGG Compound IDNot Available
BioCyc IDCPD0-2413
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75834
PDB IDNot Available
ChEBI ID85867
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 ]