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Showing metabocard for 2-hydroxy-3-(sulfooxy)benzoic acid (HMDB0134105)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-18 01:36:36 UTC
Update Date2020-11-09 23:28:18 UTC
HMDB IDHMDB0134105
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxy-3-(sulfooxy)benzoic acid
Description2-hydroxy-3-(sulfooxy)benzoic 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-hydroxy-3-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxybenzoic acid. 2-hydroxy-3-(sulfooxy)benzoic acid is an extremely weak basic (essentially neutral) 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?1563876152
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)


  Mrv1652308221920342D          

 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
    0.7145    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
    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 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
    0.0000    2.4750    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  5  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
Download

3D MOL for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

HMDB0134105
     RDKit          3D
2-hydroxy-3-(sulfooxy)benzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5178   -1.9124   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9702   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.7101    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.0798    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.9633    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.7924    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.5534    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.5041   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.2291   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.8164    0.1061 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5022   -1.3567    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -1.9124   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.1106    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.3196   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.3782   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -1.0847   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.1395    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    2.6322    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.1688    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.9857    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.5386   -1.6745 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14 15  1  0
 14  4  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 13 20  1  0
 15 21  1  0
M  END
Download

3D SDF for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)


  Mrv1652308221920342D          

 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
    0.7145    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
    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 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
    0.0000    2.4750    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  5  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>
HMDB0134105

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
QDPNFTHYUAKYKM-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90336730086874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.848384734333333

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.520197608241988

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6739029631273548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.740447465817536

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

HMDB0134105
     RDKit          3D
2-hydroxy-3-(sulfooxy)benzoic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.5178   -1.9124   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.9702   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.7101    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.0798    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.9633    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    1.7924    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.5534    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    0.5041   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.2291   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -0.8164    0.1061 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5022   -1.3567    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -1.9124   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.1106    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.3196   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.3782   -1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -1.0847   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.1395    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    2.6322    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.1688    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.9857    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.5386   -1.6745 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14 15  1  0
 14  4  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 13 20  1  0
 15 21  1  0
M  END
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PDB for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   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    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6   14                                                  
CONECT    6    4    5    8                                                  
CONECT    7    4    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    5   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 HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

COMPND    HMDB0134105
HETATM    1  O1  UNL     1      -2.518  -1.912  -1.052  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.723  -0.970  -0.254  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.972  -0.710   0.304  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.633  -0.080   0.138  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.796   0.963   1.004  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.762   1.792   1.363  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.477   1.553   0.825  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.664   0.504  -0.052  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.905   0.229  -0.619  1.00  0.00           O  
HETATM   10  S1  UNL     1       3.035  -0.816   0.106  1.00  0.00           S  
HETATM   11  O4  UNL     1       2.502  -1.357   1.421  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.328  -1.912  -0.862  1.00  0.00           O  
HETATM   13  O6  UNL     1       4.409   0.111   0.443  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.382  -0.320  -0.404  1.00  0.00           C  
HETATM   15  O7  UNL     1      -0.193  -1.378  -1.289  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.785  -1.085  -0.155  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.776   1.139   1.419  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.909   2.632   2.065  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.330   2.169   1.068  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.074   0.986   0.743  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.724  -1.539  -1.674  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   14
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   20
CONECT   14   15
CONECT   15   21
END
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SMILES for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

OC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0134105 (2-hydroxy-3-(sulfooxy)benzoic acid)

InChI=1S/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-3-(sulfooxy)benzoateGenerator
2-Hydroxy-3-(sulphooxy)benzoateGenerator
2-Hydroxy-3-(sulphooxy)benzoic acidGenerator
Chemical FormulaC7H6O7S
Average Molecular Weight234.18
Monoisotopic Molecular Weight233.983423707
IUPAC Name2-hydroxy-3-(sulfooxy)benzoic acid
Traditional Name2-hydroxy-3-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyQDPNFTHYUAKYKM-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
  • Salicylic acid
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Vinylogous acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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-0.63ALOGPS
logP1.85ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability18.9 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]+150.51631661259
DarkChem[M-H]-145.08931661259
DeepCCS[M+H]+148.09730932474
DeepCCS[M-H]-145.70230932474
DeepCCS[M-2H]-179.13930932474
DeepCCS[M+Na]+154.0430932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.232859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.832859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-hydroxy-3-(sulfooxy)benzoic acidOC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C13671.7Standard polar33892256
2-hydroxy-3-(sulfooxy)benzoic acidOC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C11644.5Standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acidOC(=O)C1=C(O)C(OS(O)(=O)=O)=CC=C11973.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-hydroxy-3-(sulfooxy)benzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C1O2043.3Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,1TMS,isomer #2C[Si](C)(C)OC1=C(OS(=O)(=O)O)C=CC=C1C(=O)O2093.1Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C(=O)O)=C1O2093.4Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C2062.4Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O2060.4Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TMS,isomer #3C[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C)C=CC=C1C(=O)O2094.6Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2118.2Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2283.3Standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2629.6Standard polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C1O2325.3Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O)C=CC=C1C(=O)O2383.4Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C(=O)O)=C1O2374.6Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C2569.7Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O2555.4Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)O2602.3Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2776.6Semi standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C3057.0Standard non polar33892256
2-hydroxy-3-(sulfooxy)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2873.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0079-8294000000-6523ff315c762889acbb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-3940000000-d655ada4a1ec2f0c8ca12017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic 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-hydroxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-0159-0190000000-ecbbc32a2549ef11518e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-05n0-0950000000-1b7314383705e0b342742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-0fba-9200000000-bddaed36d9de779b26892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-001r-0690000000-5c8a568e57620c3a2b312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-052r-0900000000-c753e1f46555f89488402019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-0a4i-2900000000-e8a6d2895ace252c92cd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-01q9-0090000000-08bb998496cee4d09e6a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-000i-0910000000-6ac5b99be4d959809d462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-001j-9600000000-d50813200abc570554ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-014i-0590000000-be700d9017dbfb29e8352021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-000i-0900000000-1a2a736241fd03161dfa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-3-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-0a4i-6900000000-827efe88193f9eb8eb302021-09-25Wishart 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 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 Compound131837851
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.