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Showing metabocard for 2-[3-(sulfooxy)phenyl]acetic acid (HMDB0125163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-13 00:15:52 UTC
Update Date2020-11-09 23:30:19 UTC
HMDB IDHMDB0125163
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[3-(sulfooxy)phenyl]acetic acid
Description2-[3-(sulfooxy)phenyl]acetic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 2-acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3-hydroxyphenyl)acetic acid. 2-[3-(sulfooxy)phenyl]acetic acid is an extremely strong acidic compound (based on its pKa). 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?1563874939
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)


  Mrv1652308171916382D          

 15 15  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
    0.7145   -0.4125    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
    0.7145    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
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3D MOL for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

HMDB0125163
     RDKit          3D
2-[3-(sulfooxy)phenyl]acetic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.3798    0.0554    1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.4073    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.9369    0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.2839   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.3004   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.6699   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.2049   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.3863   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.0181   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.8321   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    1.3425    0.9583 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1863    1.3582    2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    2.7744    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.4540    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.5141   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.8032    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.2587   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.3253   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -2.3042   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -3.2747   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.8102   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.4332    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    1.5732   -0.4882 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)


  Mrv1652308171916382D          

 15 15  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
    0.7145   -0.4125    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
    0.7145    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125163

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
VBCLPDSIELLWDI-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86517417695379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2667056017401372

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2021711301913047

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
49.338300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

HMDB0125163
     RDKit          3D
2-[3-(sulfooxy)phenyl]acetic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.3798    0.0554    1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.4073    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.9369    0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.2839   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.3004   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.6699   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.2049   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.3863   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.0181   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.8321   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    1.3425    0.9583 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1863    1.3582    2.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    2.7744    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.4540    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.5141   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.8032    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.2587   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.3253   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -2.3042   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -3.2747   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.8102   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.4332    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    1.5732   -0.4882 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0125163 (2-[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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    4    5                                                  
CONECT    7    3    4   14                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    7   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

COMPND    HMDB0125163
HETATM    1  O1  UNL     1      -2.380   0.055   1.753  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.010   0.407   0.730  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.281   0.937   0.907  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.463   0.284  -0.647  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.098  -0.300  -0.645  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.953  -1.670  -0.733  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.317  -2.205  -0.730  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.445  -1.386  -0.641  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.305  -0.018  -0.553  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.387   0.832  -0.463  1.00  0.00           O  
HETATM   11  S1  UNL     1       3.112   1.342   0.958  1.00  0.00           S  
HETATM   12  O4  UNL     1       2.186   1.358   2.136  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.582   2.774   0.748  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.470   0.454   1.366  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.035   0.514  -0.556  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.560   1.803   0.511  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.164  -0.259  -1.299  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.370   1.325  -1.072  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.849  -2.304  -0.803  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.435  -3.275  -0.799  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.445  -1.810  -0.639  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.498  -0.433   0.958  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.090   1.573  -0.488  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6    6   15
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   22
CONECT   15   23
END
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SMILES for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0125163 (2-[3-(sulfooxy)phenyl]acetic acid)

InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[3-(Sulfooxy)phenyl]acetateGenerator
2-[3-(Sulphooxy)phenyl]acetateGenerator
2-[3-(Sulphooxy)phenyl]acetic acidGenerator
Chemical FormulaC8H8O6S
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.004159152
IUPAC Name2-[3-(sulfooxy)phenyl]acetic acid
Traditional Name[3-(sulfooxy)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChI KeyVBCLPDSIELLWDI-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
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • 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-0.88ALOGPS
logP0.83ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability19.87 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]+152.95631661259
DarkChem[M-H]-147.55731661259
DeepCCS[M+H]+149.07730932474
DeepCCS[M-H]-146.68230932474
DeepCCS[M-2H]-180.13130932474
DeepCCS[M+Na]+155.08830932474
AllCCS[M+H]+148.832859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.532859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=CC=C13567.2Standard polar33892256
2-[3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=CC=C11719.8Standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acidOC(=O)CC1=CC(OS(O)(=O)=O)=CC=C12081.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-[3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O)=C11995.0Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(=O)O)=C12080.8Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12017.8Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12083.2Standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12764.2Standard polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O)=C12266.0Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(CC(=O)O)=C12332.9Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12511.8Semi standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12592.1Standard non polar33892256
2-[3-(sulfooxy)phenyl]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12851.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-000i-5920000000-37416e86b2740704467a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1910000000-c1d907acbdfeb6723c592017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOFsplash10-001r-0890000000-9a248f34db84670f8cb72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOFsplash10-014i-0390000000-0fb943bdf2d3efbafa4f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOFsplash10-000i-0920000000-83042c7e575f0a5455082019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOFsplash10-03dl-9300000000-698bf7f7cc3afe647e382019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOFsplash10-001r-0490000000-02de479b395068122a992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOFsplash10-0f8i-0930000000-b0518b160c7ed8e6fa042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOFsplash10-053r-1900000000-df25b34dd1c07156bc942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Negative-QTOFsplash10-000i-0920000000-37081e0e21be33b4edf82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Negative-QTOFsplash10-0019-0980000000-eed5b99b955332a5780a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Negative-QTOFsplash10-0002-9500000000-068800157a763ff2a3282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 10V, Positive-QTOFsplash10-001i-0390000000-7c4f6efd012ccf43b4482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 20V, Positive-QTOFsplash10-05n0-0930000000-e62c4b112d21debb0fdf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[3-(sulfooxy)phenyl]acetic acid 40V, Positive-QTOFsplash10-0a4i-3900000000-349cc5e50a47720241b92021-09-24Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131831698
PDB IDNot Available
ChEBI IDNot Available
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.