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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:16 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0059975

Secondary Accession Numbers

HMDB59975

Metabolite Identification

Common Name

4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate

Description

4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059975
     RDKit          3D
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0312    3.1483   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    2.1152   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.2438    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.8716   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.2921   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.5572   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8515   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.5221   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.3351   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -2.3558    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.1045    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.8194    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2127    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.5381    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.2197    0.2828 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1508    1.1547   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    3.3237   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.7910    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.0581    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.8146    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.6306   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.0319   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.4216    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.0113    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.3660    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.6092   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.7067   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.4535   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -3.3587    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.9439    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.6352    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.1128    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.8356   -0.3854 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
 19  9  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1652304062013112D          

 19 19  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.5009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059975

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)

> <INCHI_KEY>
DMBFBGLRQKIWGT-UHFFFAOYSA-N

> <FORMULA>
C11H14O7S

> <MOLECULAR_WEIGHT>
290.29

> <EXACT_MASS>
290.046023492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.921019021027632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-0.9460835703862431

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.797331247952329

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.826559620626747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7537311905121236

> <JCHEM_POLAR_SURFACE_AREA>
121.12999999999998

> <JCHEM_REFRACTIVITY>
64.8108

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059975
     RDKit          3D
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0312    3.1483   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    2.1152   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.2438    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.8716   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.2921   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.5572   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8515   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.5221   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.3351   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -2.3558    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.1045    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.8194    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2127    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.5381    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.2197    0.2828 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1508    1.1547   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    3.3237   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.7910    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.0581    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.8146    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.6306   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.0319   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.4216    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.0113    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.3660    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.6092   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.7067   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.4535   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -3.3587    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.9439    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.6352    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.1128    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.8356   -0.3854 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
 19  9  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       1.169   0.935   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       1.169   2.475   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.502   0.165   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.656   1.334   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1   16                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0059975
HETATM    1  O1  UNL     1       3.031   3.148  -1.033  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.945   2.115  -0.321  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.272   2.244   1.023  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.512   0.872  -0.962  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.450  -0.292  -0.002  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.987  -1.557  -0.682  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.864  -1.851  -1.722  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.605  -1.522  -1.151  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.458  -1.335  -0.185  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.093  -2.356   0.496  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.096  -2.105   1.393  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.513  -0.819   1.653  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.901   0.213   0.992  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.305   1.538   1.236  1.00  0.00           O  
HETATM   15  S1  UNL     1      -3.553   2.220   0.283  1.00  0.00           S  
HETATM   16  O5  UNL     1      -4.151   1.155  -0.598  1.00  0.00           O  
HETATM   17  O6  UNL     1      -3.021   3.324  -0.588  1.00  0.00           O  
HETATM   18  O7  UNL     1      -4.737   2.791   1.331  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.889  -0.058   0.088  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.168   1.815   1.295  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.283   0.631  -1.753  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.571   1.032  -1.493  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.385  -0.422   0.555  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.675  -0.011   0.769  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.199  -2.366   0.073  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.485  -1.609  -2.612  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.520  -0.707  -1.921  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.358  -2.454  -1.742  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.761  -3.359   0.286  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.576  -2.944   1.914  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.319  -0.635   2.376  1.00  0.00           H  
HETATM   32  H13 UNL     1      -5.469   2.113   1.388  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.472   0.836  -0.385  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   10   19
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   19   19
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   32
CONECT   19   33
END

HMDB0059975
     RDKit          3D
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0312    3.1483   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    2.1152   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.2438    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.8716   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.2921   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.5572   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.8515   -1.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.5221   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.3351   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -2.3558    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.1045    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.8194    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.2127    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.5381    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.2197    0.2828 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1508    1.1547   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    3.3237   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.7910    1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -0.0581    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.8146    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.6306   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.0319   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.4216    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.0113    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.3660    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -1.6092   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.7067   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -2.4535   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -3.3587    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.9439    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.6352    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.1128    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.8356   -0.3854 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 13 19  2  0
 19  9  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulfate	Generator
4-Hydroxy-5-(3'-hydroxyphenyl)-valerate-3'-O-sulphate	Generator
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulfuric acid	Generator
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphuric acid	Generator

Chemical Formula

C₁₁H₁₄O₇S

Average Molecular Weight

290.29

Monoisotopic Molecular Weight

290.046023492

IUPAC Name

4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid

Traditional Name

4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)

InChI Key

DMBFBGLRQKIWGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Phenylsulfate
Sulfated fatty acid
Arylsulfate
Medium-chain hydroxy acid
Phenoxy compound
Medium-chain fatty acid
Hydroxy fatty acid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059975)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	0.88 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.81 m³·mol⁻¹	ChemAxon
Polarizability	26.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	165.334	31661259
DarkChem	[M-H]-	163.545	31661259
DeepCCS	[M+H]+	164.396	30932474
DeepCCS	[M-H]-	162.038	30932474
DeepCCS	[M-2H]-	194.924	30932474
DeepCCS	[M+Na]+	170.489	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.7	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.1	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. Predicted by Afia on May 17, 2022.	4.78 minutes	32390414
Predicted by Siyang on May 30, 2022	10.339 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1297.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	246.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.0 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	345.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	220.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	754.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	326.3 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	1092.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	394.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	222.0 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	232.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1	4304.6	Standard polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1	2162.6	Standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=CC=C1	2508.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O)=C1	2516.4	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O)=C1	2468.9	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)CCC(=O)O)=C1	2514.0	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C	2449.0	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2507.8	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2458.9	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	2446.0	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	2567.8	Standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	3133.3	Standard polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O)=C1	2781.1	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O)=C1	2747.6	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(O)CCC(=O)O)=C1	2750.5	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C	2972.7	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2996.8	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2959.3	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3140.5	Semi standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3344.4	Standard non polar	33892256
4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3269.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2930000000-c31530e66030c284f01a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-000i-7639100000-0bb9f6f96ca7fe28cc49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 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-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Positive-QTOF	splash10-00di-0090000000-a2b5f7060b0df3226fba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Positive-QTOF	splash10-0abc-3690000000-822d26875ce7b46b0550	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Positive-QTOF	splash10-02vr-9610000000-34259559781de7ec7449	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Negative-QTOF	splash10-000i-0090000000-e41e1fcfcff2d5e5d761	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Negative-QTOF	splash10-059f-1690000000-a4b8c1ecfab37d28870c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Negative-QTOF	splash10-0a4l-9600000000-6d9ef595bb614d5fc3c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Positive-QTOF	splash10-006x-0290000000-dd710fd8dbe5a48e9de4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Positive-QTOF	splash10-0pdi-1970000000-9d5588eae01cd7a34efb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Positive-QTOF	splash10-006x-5910000000-d60a62e1761a1b9d2f48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 10V, Negative-QTOF	splash10-000i-0090000000-61dd1e3752cfa2914fa5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 20V, Negative-QTOF	splash10-000j-4960000000-2c73108735eabb264c40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 40V, Negative-QTOF	splash10-0002-9200000000-2159b80a3aa5ea0a9f11	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20853910	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202067

PDB ID

Not Available

ChEBI ID

88682

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]
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 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate (HMDB0059975)

MOL for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

3D MOL for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

3D SDF for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

3D-SDF for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

PDB for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

3D PDB for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

SMILES for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

INCHI for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

Structure for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

3D Structure for HMDB0059975 (4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra