Hmdb loader

Showing metabocard for 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid (HMDB0125151)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-13 00:12:53 UTC
Update Date2020-11-09 23:30:17 UTC
HMDB IDHMDB0125151
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
Description2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)acetic 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
Data?1563874938
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)


  Mrv1652308171916332D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

HMDB0125151
     RDKit          3D
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.2078   -1.9818    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.2769    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.7911    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.1510    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.5098    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.9751   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.3061   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.1764   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.5087   -1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.7100    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    0.5733    0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.9232    0.6085 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6507   -1.9128    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.4812   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.6585    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.3798    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.7662    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.3341    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7641    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.0751   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.6690   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    1.4165   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.2277    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.0151    1.9446 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  5  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)


  Mrv1652308171916332D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125151

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
KAIXMDKRVHGWDK-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.77537702613654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
1.1785501156666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0646309855417595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.357479044305295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4137276871040685

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
51.3192

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

HMDB0125151
     RDKit          3D
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.2078   -1.9818    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.2769    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.7911    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.1510    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.5098    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.9751   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.3061   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.1764   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.5087   -1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.7100    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    0.5733    0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.9232    0.6085 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6507   -1.9128    1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -1.4812   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.6585    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.3798    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.7662    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.3341    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7641    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.0751   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.6690   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    1.4165   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.2277    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.0151    1.9446 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  5  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    5    8                                                       
CONECT    5    1    3    4                                                  
CONECT    6    2    7    9                                                  
CONECT    7    3    6   15                                                  
CONECT    8    4   10   11                                                  
CONECT    9    6                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    7   16                                                       
CONECT   16   12   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

COMPND    HMDB0125151
HETATM    1  O1  UNL     1       2.208  -1.982   0.203  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.936  -1.277   0.969  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.024  -1.791   1.617  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.568   0.151   1.148  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.360   0.510   0.361  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.412   0.975  -0.930  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.279   1.306  -1.653  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.970   1.176  -1.086  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.125   1.509  -1.809  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.033   0.710   0.210  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.299   0.573   0.799  1.00  0.00           O  
HETATM   12  S1  UNL     1      -3.084  -0.923   0.608  1.00  0.00           S  
HETATM   13  O5  UNL     1      -2.651  -1.913   1.650  1.00  0.00           O  
HETATM   14  O6  UNL     1      -2.737  -1.481  -0.746  1.00  0.00           O  
HETATM   15  O7  UNL     1      -4.731  -0.659   0.641  1.00  0.00           O  
HETATM   16  C8  UNL     1       0.101   0.380   0.930  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.030  -2.766   1.890  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.444   0.334   2.229  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.457   0.764   0.834  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.397   1.075  -1.371  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.352   1.669  -2.666  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.040   1.416  -1.401  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.945   0.228   0.260  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.048   0.015   1.945  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6    6   16
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   10
CONECT    9   22
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   23
CONECT   16   24
END
Download

SMILES for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

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

INCHI for HMDB0125151 (2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid)

InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[4-Hydroxy-3-(sulfooxy)phenyl]acetateGenerator
2-[4-Hydroxy-3-(sulphooxy)phenyl]acetateGenerator
2-[4-Hydroxy-3-(sulphooxy)phenyl]acetic acidGenerator
Chemical FormulaC8H8O7S
Average Molecular Weight248.21
Monoisotopic Molecular Weight247.999073772
IUPAC Name2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
Traditional Name[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
InChI KeyKAIXMDKRVHGWDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.78ALOGPS
logP1.18ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.32 m³·mol⁻¹ChemAxon
Polarizability20.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.07431661259
DarkChem[M-H]-150.63331661259
DeepCCS[M+H]+157.15230932474
DeepCCS[M-H]-154.75630932474
DeepCCS[M-2H]-188.00330932474
DeepCCS[M+Na]+163.15130932474
AllCCS[M+H]+152.232859911
AllCCS[M+H-H2O]+148.432859911
AllCCS[M+NH4]+155.632859911
AllCCS[M+Na]+156.632859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-145.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.81 minutes32390414
Predicted by Siyang on May 30, 202210.8263 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1123.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid91.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid370.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid426.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)142.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid763.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid318.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1205.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate610.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA214.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water336.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C13977.2Standard polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C11759.9Standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C12183.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O)=C12165.6Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O2196.4Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC(CC(=O)O)=CC=C1O2226.1Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C12192.3Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C12145.1Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C2218.1Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12205.5Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12374.7Standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C12773.3Standard polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O)=C12445.7Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O2486.4Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CC(=O)O)=CC=C1O2458.6Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C12712.9Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12656.8Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2706.2Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12895.8Semi standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13162.9Standard non polar33892256
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12973.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (2 TMS) - 70eV, Positivesplash10-004i-5093000000-5acfcf4e38f43f0cfbc12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0590000000-79822d816ba59ba9967b2017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOFsplash10-001i-0090000000-536cbb378f29cb8fa8ab2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOFsplash10-0ue9-0970000000-3eeb83302550824c04d42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOFsplash10-0pxu-9710000000-77a0a8f53c2e54894c342019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOFsplash10-0f6t-0090000000-ddcf76e8e28561c0e3042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOFsplash10-00r2-1950000000-40ae2e13572db9733cdc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOFsplash10-059t-5900000000-064a502a6a59acc05e942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOFsplash10-0002-0190000000-d6bca3ece4e91993ae382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOFsplash10-0f92-1090000000-d3f580adbe7d8191cfed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOFsplash10-0002-9600000000-d6dcc8e604fab1d5acd82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOFsplash10-000t-0290000000-9d92cd8cc79cf9b4cdd62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOFsplash10-0uk9-0900000000-7076f5e66042eeb7e1822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOFsplash10-0avi-6900000000-6f30740adf058374c3762021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB084065
KNApSAcK IDNot Available
Chemspider ID74851658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131831685
PDB IDNot Available
ChEBI ID176477
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.