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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:35:56 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041679

Secondary Accession Numbers

HMDB41679

Metabolite Identification

Common Name

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid

Description

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid.

Structure

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

HMDB0041679
     RDKit          3D
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7204    2.0680    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.1520    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.9968    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.2986   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.6701   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.0236   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    0.7900   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.1543   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6476   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.2458   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.2286   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.3037    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.7684    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.0994    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.0218    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.5668    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.5533    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.3217   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.9297   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.3741   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.3184    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5387    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    1.2131   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.9656    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.5626   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.3015   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.5481   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    1.0725   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.3106    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.8772    1.9109 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
M  END

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222011362D          

 16 16  0  0  1  0            999 V2000
    2.0314   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -3.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -5.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  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
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041679

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(O)=O)CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)

> <INCHI_KEY>
JDBYFCLHVYVXCX-UHFFFAOYSA-N

> <FORMULA>
C11H14O5

> <MOLECULAR_WEIGHT>
226.2259

> <EXACT_MASS>
226.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.720270528796135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.9508509299999999

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.439810348532163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9069162088562766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738906422833015

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
56.79990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041679
     RDKit          3D
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7204    2.0680    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.1520    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.9968    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.2986   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.6701   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.0236   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    0.7900   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.1543   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6476   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.2458   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.2286   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.3037    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.7684    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.0994    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.0218    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.5668    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.5533    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.3217   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.9297   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.3741   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.3184    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5387    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    1.2131   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.9656    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.5626   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.3015   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.5481   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    1.0725   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.3106    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.8772    1.9109 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  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       3.792  -4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.129  -4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.457  -4.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.794  -4.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.123  -4.917   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.459  -4.147   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.123  -6.457   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.129  -2.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.792  -6.457   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.463  -7.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.463  -8.758   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.792  -9.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.129  -8.758   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.129  -7.218   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.792 -11.068   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.457  -9.528   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    1   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14    9   13                                                       
CONECT   15   12                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0041679
HETATM    1  O1  UNL     1       4.720   2.068   0.546  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.851   1.152   0.547  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.098   0.997   1.677  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.680   0.299  -0.643  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.545  -0.670  -0.510  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.209  -0.024  -0.320  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.952   0.790  -1.434  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.176  -1.154  -0.391  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.203  -0.648  -0.217  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.974  -0.246  -1.290  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.260   0.229  -1.143  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.795   0.304   0.124  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.086   0.768   0.380  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.028  -0.099   1.220  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.571  -0.022   2.492  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.751  -0.567   1.041  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.351   0.553   2.527  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.616  -0.322  -0.772  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.561   0.930  -1.566  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.555  -1.374  -1.369  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.798  -1.318   0.376  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.105   0.539   0.625  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.051   1.213  -1.338  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.442  -1.966   0.305  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.277  -1.563  -1.436  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.562  -0.301  -2.282  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.883   0.548  -1.966  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.686   1.072  -0.370  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.022  -0.311   3.277  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.166  -0.877   1.911  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23
CONECT    8    9   24   25
CONECT    9   10   10   16
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   16   16
CONECT   15   29
CONECT   16   30
END

HMDB0041679
     RDKit          3D
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7204    2.0680    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.1520    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.9968    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.2986   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.6701   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.0236   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    0.7900   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -1.1543   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -0.6476   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.2458   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.2286   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.3037    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.7684    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.0994    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.0218    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.5668    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.5533    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.3217   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    0.9297   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.3741   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.3184    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5387    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    1.2131   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.9656    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.5626   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.3015   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.5481   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    1.0725   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.3106    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.8772    1.9109 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-(3',4'-dihydroxyphenyl)-valerate	Generator
4-Hydroxy-5-(3,4-dihydroxyphenyl)valerate	HMDB
4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid	HMDB
4-hydroxy-5-(3,4-dihydroxyphenyl)valeric acid	HMDB

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.2259

Monoisotopic Molecular Weight

226.084123558

IUPAC Name

5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

Traditional Name

5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)

InChI Key

JDBYFCLHVYVXCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	1.75 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.95	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.8 m³·mol⁻¹	ChemAxon
Polarizability	22.72 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]+	151.833	31661259
DarkChem	[M-H]-	147.999	31661259
DeepCCS	[M+H]+	150.416	30932474
DeepCCS	[M-H]-	148.058	30932474
DeepCCS	[M-2H]-	181.143	30932474
DeepCCS	[M+Na]+	156.509	30932474
AllCCS	[M+H]+	151.1	32859911
AllCCS	[M+H-H2O]+	147.3	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.8	32859911

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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.02 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3499 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	166.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	989.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	304.0 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	276.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	466.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	249.0 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	890.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	541.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.8 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	331.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid	OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1	3911.0	Standard polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid	OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1	2239.8	Standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid	OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1	2229.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(O)=C1	2296.3	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2296.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1O	2262.7	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O	2291.7	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	2260.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1O	2285.7	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1O	2265.9	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	2248.9	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	2231.0	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O[Si](C)(C)C	2293.1	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	2252.3	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2218.1	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2261.7	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2254.5	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2289.0	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(O)=C1	2572.7	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2546.1	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1O	2518.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O	2542.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2757.1	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O	2809.0	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2774.4	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2760.2	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2721.2	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2783.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	2972.0	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2925.9	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3010.6	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2991.3	Semi standard non polar	33892256
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3165.8	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 - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-2a9b47c0f90578893a5a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid GC-MS (4 TMS) - 70eV, Positive	splash10-0f92-5213930000-ff23de2d5c63c7322e65	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-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 - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Positive-QTOF	splash10-0a4i-0490000000-6366ccf2480c8423c96e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Positive-QTOF	splash10-0a59-3920000000-323cd243148de02d9acc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Positive-QTOF	splash10-0avi-8900000000-241c25580d68fe9032bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Negative-QTOF	splash10-004i-0190000000-d46d7e533bfa0f036238	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Negative-QTOF	splash10-0a6r-2790000000-bb91b207371a7aa0c572	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Negative-QTOF	splash10-0a4i-9500000000-e3c9213f9a041236242c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Negative-QTOF	splash10-05di-0970000000-f91ed3ea5c402a99a524	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Negative-QTOF	splash10-00di-3900000000-7d2ae5e0f88b11df6962	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Negative-QTOF	splash10-00di-5900000000-352535bac18b8bb616c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Positive-QTOF	splash10-0a4i-1890000000-a5f3c1a1b8a837df83ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Positive-QTOF	splash10-05fr-3900000000-2e4d7ad857bce0a46210	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Positive-QTOF	splash10-0a4i-9700000000-f64d7cce949c7bc6d999	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 981	19754154	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

981

FooDB ID

FDB029840

KNApSAcK ID

Not Available

Chemspider ID

35015217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52920332

PDB ID

Not Available

ChEBI ID

137478

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.

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid	details

Enzyme Details

2. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid	details

Enzyme Details

3. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 6-[5-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid → 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	details

Showing metabocard for 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid (HMDB0041679)

MOL for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D MOL for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D SDF for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D-SDF for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

PDB for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D PDB for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

SMILES for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

INCHI for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

Structure for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D Structure for HMDB0041679 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions