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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:35:02 UTC

Update Date

2023-02-21 17:28:55 UTC

HMDB ID

HMDB0041666

Secondary Accession Numbers

HMDB41666

Metabolite Identification

Common Name

3-Hydroxyphenyl-valeric acid

Description

3-Hydroxyphenyl-valeric acid, also known as 5-(3-hydroxyphenyl)pentanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 3-Hydroxyphenyl-valeric acid.

Structure

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

HMDB0041666
     RDKit          3D
3-Hydroxyphenyl-valeric acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7623    0.8573    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.7722    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8815   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.5604   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.5216    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.9994    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.8105   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.2890   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.1322   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.6525   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.7047   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.5740   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    2.9657   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.0686   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.8304   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.5163   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.0084   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.6620    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4680   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.0641    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.7588    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.8150   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.0830   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.2205   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.3243    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    1.1407    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.3157   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.7750   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 12 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv0541 02271201332D          

 14 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   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
  5  7  2  0  0  0  0
  8  1  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041666

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)

> <INCHI_KEY>
CMLIEOOXQFWANJ-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.057640359771245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.6411347786666663

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.105177849151255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.484398036989744

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478422262547249

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
53.1495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041666
     RDKit          3D
3-Hydroxyphenyl-valeric acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7623    0.8573    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.7722    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8815   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.5604   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.5216    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.9994    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.8105   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.2890   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.1322   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.6525   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.7047   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.5740   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    2.9657   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.0686   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.8304   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.5163   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.0084   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.6620    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4680   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.0641    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.7588    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.8150   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.0830   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.2205   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.3243    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    1.1407    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.3157   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.7750   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 12 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357  -3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.310  -3.286   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041666
HETATM    1  O1  UNL     1      -3.762   0.857   1.268  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.266   0.772   0.099  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.871   1.882  -0.626  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.103  -0.560  -0.496  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.331  -1.522   0.386  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.930  -0.999   0.667  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.170  -0.810  -0.640  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.199  -0.289  -0.438  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.274  -1.132  -0.263  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.572  -0.652  -0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.788   0.705  -0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.734   1.574  -0.224  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.960   2.966  -0.206  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.470   1.069  -0.412  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.125   2.830  -0.329  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.731  -0.516  -1.537  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.136  -1.008  -0.574  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.911  -1.662   1.304  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.202  -2.468  -0.193  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.008  -0.064   1.214  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.442  -1.759   1.306  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.161  -1.815  -1.145  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.732  -0.083  -1.258  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.148  -2.220  -0.270  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.422  -1.324   0.063  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.774   1.141   0.093  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.892   3.316  -0.069  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.648   1.775  -0.547  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   14   14
CONECT   13   27
CONECT   14   28
END

HMDB0041666
     RDKit          3D
3-Hydroxyphenyl-valeric acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7623    0.8573    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.7722    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.8815   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.5604   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.5216    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.9994    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -0.8105   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.2890   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.1322   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.6525   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    0.7047   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.5740   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    2.9657   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.0686   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.8304   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.5163   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.0084   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.6620    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -2.4680   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.0641    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.7588    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.8150   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -0.0830   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.2205   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.3243    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    1.1407    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.3157   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.7750   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 12 14  2  0
 14  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxyphenyl-valerate	Generator
5-(3-Hydroxyphenyl)pentanoate	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

5-(3-hydroxyphenyl)pentanoic acid

Traditional Name

5-(3-hydroxyphenyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCC1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)

InChI Key

CMLIEOOXQFWANJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0041666)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041666)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041666)

Source

Endogenous

Endogenous (HMDB: HMDB0041666)

Animal

Animal (HMDB: HMDB0041666)

Exogenous

Food

Food (HMDB: HMDB0041666)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041666)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041666)

Biochemical process

Lipid transport (HMDB: HMDB0041666)

Role

Biological role

Energy storage (HMDB: HMDB0041666)

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
Water Solubility	0.45 g/L	ALOGPS
logP	1.97	ALOGPS
logP	2.64	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	21.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.0	31661259
DarkChem	[M-H]-	140.301	31661259
DeepCCS	[M+H]+	142.397	30932474
DeepCCS	[M-H]-	139.653	30932474
DeepCCS	[M-2H]-	176.548	30932474
DeepCCS	[M+Na]+	152.087	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.3	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphenyl-valeric acid	OC(=O)CCCCC1=CC=CC(O)=C1	3214.3	Standard polar	33892256
3-Hydroxyphenyl-valeric acid	OC(=O)CCCCC1=CC=CC(O)=C1	1904.9	Standard non polar	33892256
3-Hydroxyphenyl-valeric acid	OC(=O)CCCCC1=CC=CC(O)=C1	1876.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphenyl-valeric acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=CC(O)=C1	1952.5	Semi standard non polar	33892256
3-Hydroxyphenyl-valeric acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(CCCCC(=O)O)=C1	1934.7	Semi standard non polar	33892256
3-Hydroxyphenyl-valeric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=CC(O[Si](C)(C)C)=C1	1908.2	Semi standard non polar	33892256
3-Hydroxyphenyl-valeric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=CC(O)=C1	2195.1	Semi standard non polar	33892256
3-Hydroxyphenyl-valeric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(CCCCC(=O)O)=C1	2181.7	Semi standard non polar	33892256
3-Hydroxyphenyl-valeric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	2369.6	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 - 3-Hydroxyphenyl-valeric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac3-4900000000-c739c4db398c748bd220	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphenyl-valeric acid GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9771000000-2b8c9e2c305a51e77b2d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphenyl-valeric acid 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 - 3-Hydroxyphenyl-valeric acid 10V, Positive-QTOF	splash10-002b-0900000000-c2880482f621a14c6225	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 20V, Positive-QTOF	splash10-0002-2900000000-23b5d98bae9b9d89373b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 40V, Positive-QTOF	splash10-0006-9400000000-1825a9bb91312580c055	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 10V, Negative-QTOF	splash10-0006-0900000000-ed90173bcd216412ad27	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 20V, Negative-QTOF	splash10-0007-0900000000-8f03e8572c793b8c6131	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 40V, Negative-QTOF	splash10-0a4l-9600000000-73520fd9def5c3aba038	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 10V, Positive-QTOF	splash10-0002-0900000000-fe35c28f52b936362a2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 20V, Positive-QTOF	splash10-0ab9-2900000000-67cda16fa0d6f905f83f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 40V, Positive-QTOF	splash10-054o-9500000000-f925a8d24effbc2e0ccd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 10V, Negative-QTOF	splash10-0006-0900000000-b336d2e98c182ff7e0b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 20V, Negative-QTOF	splash10-0603-1900000000-d0af98aff30c6af1261a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphenyl-valeric acid 40V, Negative-QTOF	splash10-014l-8900000000-6873c6aa3f366b70dcd1	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029824

KNApSAcK ID

Not Available

Chemspider ID

8735108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10559720

PDB ID

Not Available

ChEBI ID

137517

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Hydroxyphenyl-valeric acid (HMDB0041666)

MOL for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

3D MOL for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

3D SDF for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

3D-SDF for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

PDB for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

3D PDB for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

SMILES for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

INCHI for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

Structure for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

3D Structure for HMDB0041666 (3-Hydroxyphenyl-valeric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra