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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 16:10:17 UTC

Update Date

2021-09-14 15:29:53 UTC

HMDB ID

HMDB0127746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

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

HMDB0127746
     RDKit          3D
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.0910   -0.6153    1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.5411    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.4607    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.8802    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.1943    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.1148   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.0983    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.9989   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6332   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.1366   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.4641   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0174   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.3625   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.7547   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1949    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.1683    1.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3357   -0.5728    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.2306    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2827    2.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.0666   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    2.1589    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7840    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.8538    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.1687    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -0.0714   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.1006   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7504    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -1.0879   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -1.9733   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.4869   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.0729   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.0157   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.4329    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.6785    0.4186 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 19 33  1  0
 20 34  1  0
M  END

<string xmlns="http://www.chemspider.com/">
  Mrv1652304222011422D          

 20 20  0  0  1  0            999 V2000
    6.4968   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -3.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -1.8325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -4.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0127746

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)

> <INCHI_KEY>
HROSNTXKMPHTSL-UHFFFAOYSA-N

> <FORMULA>
C11H14O8S

> <MOLECULAR_WEIGHT>
306.29

> <EXACT_MASS>
306.040938585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.884187617109323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.7259676006635879

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4976242016105976

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9991922497948975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7437791410730012

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
66.7917

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0127746
     RDKit          3D
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.0910   -0.6153    1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.5411    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.4607    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.8802    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.1943    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.1148   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.0983    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.9989   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6332   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.1366   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.4641   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0174   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.3625   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.7547   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1949    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.1683    1.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3357   -0.5728    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.2306    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2827    2.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.0666   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    2.1589    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7840    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.8538    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.1687    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -0.0714   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.1006   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7504    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -1.0879   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -1.9733   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.4869   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.0729   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.0157   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.4329    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.6785    0.4186 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 19 33  1  0
 20 34  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      12.127  -7.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -8.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.795  -7.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.795  -5.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.454  -4.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.127  -5.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.787  -4.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.460  -5.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.120  -4.964   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.793  -5.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.452  -4.964   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.125  -5.722   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.452  -3.421   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.460  -7.266   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.122  -4.964   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      16.122  -3.421   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      16.122  -1.877   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.665  -3.421   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.592  -3.421   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.122  -8.038   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0127746
HETATM    1  O1  UNL     1      -5.091  -0.615   1.700  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.812   0.541   1.318  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.834   1.461   1.161  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.410   0.880   1.049  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.889  -0.194   0.081  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.452   0.115  -0.204  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.682   0.098   0.958  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.892  -0.999  -1.096  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.534  -0.633  -1.325  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.978   0.137  -2.376  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.307   0.464  -2.526  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.243   0.017  -1.605  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.593   0.363  -1.770  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.819  -0.755  -0.546  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.780  -1.195   0.376  1.00  0.00           O  
HETATM   16  S1  UNL     1       4.068  -0.168   1.730  1.00  0.00           S  
HETATM   17  O6  UNL     1       5.336  -0.573   2.394  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.199   1.231   1.171  1.00  0.00           O  
HETATM   19  O8  UNL     1       2.728  -0.283   2.732  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.496  -1.067  -0.420  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.805   2.159   0.418  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.814   0.784   2.012  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.243   1.854   0.573  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.011  -1.169   0.572  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.527  -0.071  -0.838  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.377   1.101  -0.703  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.793  -0.750   1.435  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.487  -1.088  -2.013  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.936  -1.973  -0.572  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.241   0.487  -3.094  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.646   1.073  -3.360  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.227   0.016  -1.064  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.710   0.433   3.414  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.152  -1.678   0.419  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9   28   29
CONECT    9   10   10   20
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   20   20
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   33
CONECT   20   34
END

HMDB0127746
     RDKit          3D
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.0910   -0.6153    1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.5411    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    1.4607    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.8802    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.1943    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    0.1148   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.0983    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.9989   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.6332   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    0.1366   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.4641   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0174   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    0.3625   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.7547   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -1.1949    0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -0.1683    1.7298 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3357   -0.5728    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.2306    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2827    2.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -1.0666   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    2.1589    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7840    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.8538    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.1687    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -0.0714   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.1006   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.7504    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -1.0879   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -1.9733   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.4869   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.0729   -3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.0157   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.4329    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.6785    0.4186 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
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoate	Generator
4-Hydroxy-5-[4-hydroxy-3-(sulphooxy)phenyl]pentanoate	Generator
4-Hydroxy-5-[4-hydroxy-3-(sulphooxy)phenyl]pentanoic acid	Generator
4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate	HMDB
4-hydroxy-5-(4-hydroxy-3-sulfooxyphenyl)pentanoic acid	HMDB
4-hydroxy-5-(4-hydroxyphenyl)valeric acid-3-sulfate	HMDB

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)

InChI Key

HROSNTXKMPHTSL-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
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-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 (HMDB: HMDB0127746)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0127746)

Source

Endogenous

Endogenous (HMDB: HMDB0127746)

Animal

Animal (HMDB: HMDB0127746)

Exogenous

Food

Food (HMDB: HMDB0127746)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0127746)

Tea

Tea products (HMDB: HMDB0127746)

Nut

Nuts (HMDB: HMDB0127746)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0127746)

Fruit

Berries (HMDB: HMDB0127746)

Pome

Apple (HMDB: HMDB0127746)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0127746)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0127746)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0127746)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0127746)

Nutrient

Nutrient (HMDB: HMDB0127746)

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	-0.89	ALOGPS
logP	-0.73	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.79 m³·mol⁻¹	ChemAxon
Polarizability	27.88 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]+	169.613	31661259
DarkChem	[M-H]-	165.575	31661259
DeepCCS	[M+H]+	170.326	30932474
DeepCCS	[M-H]-	167.968	30932474
DeepCCS	[M-2H]-	200.853	30932474
DeepCCS	[M+Na]+	176.419	30932474
AllCCS	[M+H]+	166.8	32859911
AllCCS	[M+H-H2O]+	163.5	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	4777.5	Standard polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	2228.3	Standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1	2675.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2679.3	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2637.1	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OS(=O)(=O)O	2658.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC(CC(O)CCC(=O)O)=CC=C1O	2681.9	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OS(=O)(=O)O)=C1)O[Si](C)(C)C	2596.5	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OS(=O)(=O)O	2643.0	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2657.7	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2624.0	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2607.1	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2673.7	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1)O[Si](C)(C)C	2590.9	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	2580.5	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C	2651.5	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2617.3	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	2634.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	2866.8	Standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O[Si](C)(C)C	3150.1	Standard polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2949.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OS(=O)(=O)O)=C1	2927.9	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OS(=O)(=O)O	2944.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CC(O)CCC(=O)O)=CC=C1O	2919.0	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C	3126.8	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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=C1OS(=O)(=O)O	3173.0	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3141.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O)=C1	3149.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3102.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3158.9	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O)=C1)O[Si](C)(C)C(C)(C)C	3352.2	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3277.8	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3367.2	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3328.2	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3512.4	Semi standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3863.3	Standard non polar	33892256
4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3367.4	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-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0a6r-8341960000-94b032767071b220e9e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2190000000-9b3f286ac10b1b6f0065	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic 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-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 10V, Positive-QTOF	splash10-000i-0091000000-f585e1afea3582261d92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 20V, Positive-QTOF	splash10-0adr-2190000000-743e6feeedd5b0ebafcc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 40V, Positive-QTOF	splash10-0uxu-9530000000-7647ce9564d8c7978199	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 10V, Negative-QTOF	splash10-0a4i-0069000000-ad2b05318e0ab452975e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 20V, Negative-QTOF	splash10-0a4i-1191000000-3b55ab7997dd965c3a0a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 40V, Negative-QTOF	splash10-0a4i-9330000000-feb18afa55720023bcb8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 10V, Negative-QTOF	splash10-0a4i-0069000000-06a24fe309f374834827	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 20V, Negative-QTOF	splash10-0fr6-2090000000-393ca2cb52d8b6456ff6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 40V, Negative-QTOF	splash10-0v5a-5980000000-5024e7347b78e10997aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 10V, Positive-QTOF	splash10-0a4r-0092000000-9fb3a5abd9d442b4f3be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 20V, Positive-QTOF	splash10-0ab9-0790000000-c0044500b12da3e72c02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid 40V, Positive-QTOF	splash10-0a4s-0900000000-470ed55041b521e0344d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

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

131834075

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

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 ]
Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.
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-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid (HMDB0127746)

MOL for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

3D MOL for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

3D SDF for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

3D-SDF for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

PDB for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

3D PDB for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

SMILES for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

INCHI for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

Structure for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

3D Structure for HMDB0127746 (4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra