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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:25:15 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240450

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dihydroxyphenylvaleric acid

Description

3,5-Dihydroxyphenylvaleric acid, also known as 5-(3,5-dihydroxyphenyl)pentanoate, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 3,5-Dihydroxyphenylvaleric acid.

Structure

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

HMDB0240450
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.0554   -1.5212   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.3314   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141    0.6679   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.0547   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.3582   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.8526    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.5893    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.2074    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1044    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    1.4776    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.8059   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5272   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.7899   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.7505   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.1530    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    1.0547    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.7745   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.9078   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.6785   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.2305    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.6883   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.1153    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.1763    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.5340    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.8765    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    3.5253    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8020   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.7461   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.1942    0.7300 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222012012D          

 15 15  0  0  0  0            999 V2000
    2.8963   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -4.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240450

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)

> <INCHI_KEY>
QHXNJIMVPAFCPR-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.006240898740636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,5-dihydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.337569457

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.359064058783057

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.118382175200911

> <JCHEM_PKA_STRONGEST_BASIC>
-5.66505885620595

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
55.1304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,5-dihydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240450
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.0554   -1.5212   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.3314   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141    0.6679   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.0547   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.3582   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.8526    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.5893    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.2074    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1044    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    1.4776    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.8059   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5272   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.7899   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.7505   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.1530    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    1.0547    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.7745   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.9078   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.6785   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.2305    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.6883   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.1153    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.1763    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.5340    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.8765    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    3.5253    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8020   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.7461   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.1942    0.7300 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: <string xmlns="http://www.chemspider.com/">       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  C   UNK     0       5.406  -7.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.176  -6.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.406  -4.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.866  -4.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.096  -6.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.866  -7.393   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.096  -8.723   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.096  -3.392   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.717  -6.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.477  -4.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.017  -4.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.787  -3.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.327  -3.392   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.097  -4.722   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.097  -2.062   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0240450
HETATM    1  O1  UNL     1      -4.055  -1.521  -0.339  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.851  -0.331  -0.704  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.814   0.668  -0.484  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.605   0.055  -1.370  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.528   0.358  -0.362  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.255  -0.853   0.484  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.174  -0.589   1.510  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.105  -0.207   0.879  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.418   1.104   0.612  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.619   1.478   0.019  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.927   2.806  -0.246  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.541   0.527  -0.322  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.250  -0.790  -0.066  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.176  -1.750  -0.409  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.059  -1.153   0.522  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.792   1.055   0.473  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.267  -0.775  -2.053  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.814   0.908  -2.040  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.601   0.679  -0.898  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.861   1.230   0.253  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.990  -1.688  -0.168  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.204  -1.115   1.000  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.526   0.176   2.239  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.062  -1.534   2.093  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.706   1.876   0.872  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.249   3.525   0.003  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.494   0.802  -0.791  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.040  -2.746  -0.254  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.817  -2.194   0.730  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   15
CONECT    9   10   25
CONECT   10   11   12   12
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   15   15
CONECT   14   28
CONECT   15   29
END

HMDB0240450
     RDKit          3D
3,5-Dihydroxyphenylvaleric acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.0554   -1.5212   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.3314   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141    0.6679   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    0.0547   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.3582   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.8526    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.5893    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.2074    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1044    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    1.4776    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.8059   -0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.5272   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.7899   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -1.7505   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.1530    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    1.0547    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.7745   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.9078   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.6785   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.2305    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.6883   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.1153    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.1763    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.5340    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    1.8765    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    3.5253    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8020   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.7461   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -2.1942    0.7300 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxyphenylvalerate	Generator
5-(3,5-Dihydroxyphenyl)pentanoate	HMDB
5-(3',5'-Dihydroxyphenyl)valeric acid	HMDB
5-(3,5-Dihydroxyphenyl)valeric acid	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.229

Monoisotopic Molecular Weight

210.089208931

IUPAC Name

5-(3,5-dihydroxyphenyl)pentanoic acid

Traditional Name

5-(3,5-dihydroxyphenyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)

InChI Key

QHXNJIMVPAFCPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240450)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240450)

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	1.78	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.13 m³·mol⁻¹	ChemAxon
Polarizability	22.01 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
DeepCCS	[M+H]+	144.012	30932474
DeepCCS	[M-H]-	141.443	30932474
DeepCCS	[M-2H]-	177.377	30932474
DeepCCS	[M+Na]+	152.835	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	4.28 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4542 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1326.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	173.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	451.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	349.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	776.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	339.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1150.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	202.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylvaleric acid	OC(=O)CCCCC1=CC(O)=CC(O)=C1	3539.3	Standard polar	33892256
3,5-Dihydroxyphenylvaleric acid	OC(=O)CCCCC1=CC(O)=CC(O)=C1	2162.5	Standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid	OC(=O)CCCCC1=CC(O)=CC(O)=C1	2191.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxyphenylvaleric acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O)=C1	2211.8	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CCCCC(=O)O)=C1	2158.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2171.6	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C)=C1	2154.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2128.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O)=C1	2467.4	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCCCC(=O)O)=C1	2421.2	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2629.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2615.0	Semi standard non polar	33892256
3,5-Dihydroxyphenylvaleric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	2803.4	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 - 3,5-Dihydroxyphenylvaleric 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 - 3,5-Dihydroxyphenylvaleric acid 10V, Negative-QTOF	splash10-0a4i-0090000000-d7d78c2420ea52111b10	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid 20V, Negative-QTOF	splash10-0a4i-3940000000-3eeed2114c5cfcb7e7d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid 40V, Negative-QTOF	splash10-059f-7900000000-9cee3cd0cae225459a02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid 10V, Positive-QTOF	splash10-03di-0890000000-6b0c7d3147896e8130db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid 20V, Positive-QTOF	splash10-00ko-2900000000-954522bf78ba74badc5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid 40V, Positive-QTOF	splash10-0a4r-7900000000-e855415cc3377520bb93	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093625

KNApSAcK ID

Not Available

Chemspider ID

11531252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14080911

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

Not Available

Showing metabocard for 3,5-Dihydroxyphenylvaleric acid (HMDB0240450)

MOL for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

3D MOL for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

3D SDF for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

3D-SDF for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

PDB for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

3D PDB for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

SMILES for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

INCHI for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

Structure for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

3D Structure for HMDB0240450 (3,5-Dihydroxyphenylvaleric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra