Hmdb loader

Showing metabocard for 3,5-dihydroxy-4-(sulfooxy)benzoic acid (HMDB0126639)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-13 08:54:29 UTC
Update Date2020-11-09 23:30:23 UTC
HMDB IDHMDB0126639
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-dihydroxy-4-(sulfooxy)benzoic acid
Description3,5-dihydroxy-4-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxybenzoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563875142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)


  Mrv1652308201908182D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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   -0.4125    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
    2.1434   -0.4125    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
    0.0000    2.4750    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 15  6  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 HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

HMDB0126639
     RDKit          3D
3,5-dihydroxy-4-(sulfooxy)benzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9547    0.9008    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -0.0040    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.9639    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -0.0768    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.0604   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.1263   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.1201   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.1937    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -0.2367    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.6073   -1.0123 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0317    1.4258   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.4911   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.4628   -2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.7995    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.7154    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    0.8666    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -1.6606    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.8189   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -2.1949   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.0026   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    2.4641    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.6510    1.8267 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  0
 16  4  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
M  END
Download

3D SDF for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)


  Mrv1652308201908182D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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   -0.4125    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
    2.1434   -0.4125    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
    0.0000    2.4750    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    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   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 15  6  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>
HMDB0126639

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
DMNOQQUULVKPTE-UHFFFAOYSA-N

> <FORMULA>
C7H6O8S

> <MOLECULAR_WEIGHT>
250.18

> <EXACT_MASS>
249.978338327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.86301031614142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
1.5448194126666668

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.797308598677835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.797354317198252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1674654115083145

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
49.24870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

HMDB0126639
     RDKit          3D
3,5-dihydroxy-4-(sulfooxy)benzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9547    0.9008    1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -0.0040    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.9639    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -0.0768    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.0604   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.1263   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -2.1201   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -0.1937    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -0.2367    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.6073   -1.0123 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0317    1.4258   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.4911   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.4628   -2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.7995    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.7154    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    0.8666    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -1.6606    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.8189   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -2.1949   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -0.0026   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    2.4641    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.6510    1.8267 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  0
 16  4  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
 13 20  1  0
 15 21  1  0
 16 22  1  0
M  END
Download

PDB for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   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       1.334  -0.770   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   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       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.437  -1.746   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  -3.080   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    2    6    9                                                  
CONECT    6    4    5   15                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    6   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 HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

COMPND    HMDB0126639
HETATM    1  O1  UNL     1      -3.955   0.901   1.395  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.422  -0.004   0.699  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.180  -0.964   0.030  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.976  -0.077   0.570  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.377  -1.060  -0.187  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.006  -1.126  -0.308  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.620  -2.120  -1.073  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.776  -0.194   0.340  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.166  -0.237   0.235  1.00  0.00           O  
HETATM   10  S1  UNL     1       2.988   0.607  -1.012  1.00  0.00           S  
HETATM   11  O5  UNL     1       2.032   1.426  -1.829  1.00  0.00           O  
HETATM   12  O6  UNL     1       4.018   1.491  -0.351  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.792  -0.463  -2.024  1.00  0.00           O  
HETATM   14  C6  UNL     1       0.172   0.800   1.104  1.00  0.00           C  
HETATM   15  O8  UNL     1       1.012   1.715   1.736  1.00  0.00           O  
HETATM   16  C7  UNL     1      -1.197   0.867   1.225  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.675  -1.661   0.589  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.972  -1.819  -0.716  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.600  -2.195  -1.180  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.590  -0.003  -2.359  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.629   2.464   2.308  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.635   1.651   1.827  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7    8    8
CONECT    7   19
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   20
CONECT   14   15   16   16
CONECT   15   21
CONECT   16   22
END
Download

SMILES for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

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

INCHI for HMDB0126639 (3,5-dihydroxy-4-(sulfooxy)benzoic acid)

InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5-Dihydroxy-4-(sulfooxy)benzoateGenerator
3,5-Dihydroxy-4-(sulphooxy)benzoateGenerator
3,5-Dihydroxy-4-(sulphooxy)benzoic acidGenerator
Chemical FormulaC7H6O8S
Average Molecular Weight250.18
Monoisotopic Molecular Weight249.978338327
IUPAC Name3,5-dihydroxy-4-(sulfooxy)benzoic acid
Traditional Name3,5-dihydroxy-4-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1
InChI Identifier
InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)
InChI KeyDMNOQQUULVKPTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Benzoic acid
  • Benzoyl
  • Phenoxy compound
  • Resorcinol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-0.5ALOGPS
logP1.54ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.25 m³·mol⁻¹ChemAxon
Polarizability19.86 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]+154.87531661259
DarkChem[M-H]-151.99131661259
DeepCCS[M+H]+156.59730932474
DeepCCS[M-H]-154.21330932474
DeepCCS[M-2H]-187.37130932474
DeepCCS[M+Na]+162.66430932474
AllCCS[M+H]+152.132859911
AllCCS[M+H-H2O]+148.432859911
AllCCS[M+NH4]+155.632859911
AllCCS[M+Na]+156.632859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-143.832859911

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. 3.38 minutes32390414
Predicted by Siyang on May 30, 202211.1873 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid789.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid338.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid382.1 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 Acid460.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)236.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid717.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid195.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1242.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate802.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA224.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water464.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-dihydroxy-4-(sulfooxy)benzoic acidOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C14229.9Standard polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acidOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C11828.2Standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acidOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C12089.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O)=C12241.1Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O2244.9Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C(=O)O)C=C1O2324.3Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12229.4Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C12273.7Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O2252.6Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TMS,isomer #4C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C2275.0Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C12254.4Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12275.6Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TMS,isomer #3C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2292.9Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12334.6Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12627.7Standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12725.0Standard polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O)=C12545.4Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O2538.0Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C=C(C(=O)O)C=C1O2577.6Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12762.6Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12798.3Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2752.9Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2782.1Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13001.5Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12981.7Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C3004.7Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13201.2Semi standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13691.3Standard non polar33892256
3,5-dihydroxy-4-(sulfooxy)benzoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13044.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00fr-5009200000-41ca014a48e5c78857b82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fza-2690000000-4f2e126f03831e9424442017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-dihydroxy-4-(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 - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-0ue9-0090000000-396db000764087cdb06c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-0ue9-0790000000-a194f8254fd126cee7ff2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-00kb-9410000000-7333199fd1ebbd40b1a82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-0002-0090000000-d28744219b1ef1803f062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-0v6s-0950000000-b2c17741300ae884874b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-00c0-2900000000-08c9e3f8d9f8d39a53952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Positive-QTOFsplash10-0udi-0190000000-cdada870e9fc59904acc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Positive-QTOFsplash10-0gb9-0900000000-66068afc8aa22b49b9862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Positive-QTOFsplash10-0fb9-1900000000-ccfcb239f74c687edaf82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 10V, Negative-QTOFsplash10-0002-0090000000-f302efb15f2254b289492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 20V, Negative-QTOFsplash10-0002-0290000000-dff4f3382b96ced26bf42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-dihydroxy-4-(sulfooxy)benzoic acid 40V, Negative-QTOFsplash10-0uyr-9400000000-bfc233e802e563457d262021-09-24Wishart 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 IDFDB085507
KNApSAcK IDNot Available
Chemspider ID74851960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69378631
PDB IDNot Available
ChEBI ID169716
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.