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Showing metabocard for Phenyl valerate (HMDB0256425)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:52:30 UTC
Update Date2021-09-26 23:12:04 UTC
HMDB IDHMDB0256425
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenyl valerate
DescriptionPhenyl 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 Phenyl valerate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenyl valerate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenyl 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 HMDB0256425 (Phenyl valerate)

  Mrv1652309112118522D          

 13 13  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
  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
M  END
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3D MOL for HMDB0256425 (Phenyl valerate)

HMDB0256425
     RDKit          3D
Phenyl valerate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.4089   -0.4446   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.6145    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.3937    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.3893   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.1720   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    0.0263    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.1106   -0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.1012   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.9888   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.8814    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.3936    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -1.4912    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.3494   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -1.3887   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -0.6541   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.0829   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    0.5852    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.6451    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.6139    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.1193    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.3766   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.3759   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.9730   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.7452    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.4514    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -2.4671    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.2054   -0.6693 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
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0256425 (Phenyl valerate)

  Mrv1652309112118522D          

 13 13  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
  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
M  END
> <DATABASE_ID>
HMDB0256425

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

> <INCHI_KEY>
MVIMPQVBUPCHEV-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.144849697478623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl pentanoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.1701799673333326

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180210120960915

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.019300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256425 (Phenyl valerate)

HMDB0256425
     RDKit          3D
Phenyl valerate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.4089   -0.4446   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.6145    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.3937    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.3893   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.1720   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    0.0263    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.1106   -0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.1012   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    0.9888   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.8814    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.3936    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -1.4912    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.3494   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -1.3887   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -0.6541   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -0.0829   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    0.5852    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.6451    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.6139    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    1.1193    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.3766   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.3759   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.9730   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.7452    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.4514    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -2.4671    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -2.2054   -0.6693 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
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0256425 (Phenyl 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
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                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256425 (Phenyl valerate)

COMPND    HMDB0256425
HETATM    1  C1  UNL     1      -4.409  -0.445  -0.460  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.860   0.614   0.435  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.398   0.394   0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.541   0.389  -0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.148   0.172  -0.100  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.156   0.026   1.110  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.913   0.111  -0.997  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.230  -0.101  -0.559  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.016   0.989  -0.246  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.314   0.881   0.190  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.850  -0.394   0.317  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.088  -1.491   0.012  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.778  -1.349  -0.426  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.866  -1.389  -0.287  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.479  -0.654  -0.206  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.330  -0.083  -1.510  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.413   0.585   1.397  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.981   1.645   0.031  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.327  -0.614   1.232  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.051   1.119   1.490  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.915  -0.377  -1.214  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.711   1.376  -0.981  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.570   1.973  -0.355  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.936   1.745   0.438  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.880  -0.451   0.664  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.529  -2.467   0.120  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.169  -2.205  -0.669  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
END
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SMILES for HMDB0256425 (Phenyl valerate)

CCCCC(=O)OC1=CC=CC=C1
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INCHI for HMDB0256425 (Phenyl valerate)

InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl valeric acidGenerator
Phenyl pentanoic acidHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.231
Monoisotopic Molecular Weight178.099379691
IUPAC Namephenyl pentanoate
Traditional Namephenyl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI KeyMVIMPQVBUPCHEV-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
  • Phenoxy compound
  • Fatty acid ester
  • Fatty acyl
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl valerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-a5513f3b022a322134e02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl 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 ID27824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29950
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 ]