Hmdb loader
Survey

Showing metabocard for 3,5-Dihydroxybenzoic acid sulfate (HMDB0240373)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-07-16 16:56:09 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240373
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dihydroxybenzoic acid sulfate
Description3,5-Dihydroxybenzoic acid sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 3,5-Dihydroxybenzoic acid sulfate.
Structure
Data?1563892758
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)


  Mrv1652310151922212D          

 15 15  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   -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
    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    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
    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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  6  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 HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

HMDB0240373
     RDKit          3D
3,5-Dihydroxybenzoic acid sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.8343    2.9987    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    1.8379    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.6803    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.6890   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.5911    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.6897   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -2.9616   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.4709   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.2036   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.0286   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0579    0.3510 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4126   -0.9372   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.2496    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.6149    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.8647   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    1.0930    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6900    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -3.7682   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.3224   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.2284    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.8481   -0.3783 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  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 14 20  1  0
 15 21  1  0
M  END
Download

3D SDF for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)


  Mrv1652310151922212D          

 15 15  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   -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
    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    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
    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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  6  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>
HMDB0240373

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NDZHPENMJGDGPX-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.071329627624753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.5483847343333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5759239893352937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.703707648704568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.078995835031898

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

HMDB0240373
     RDKit          3D
3,5-Dihydroxybenzoic acid sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.8343    2.9987    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    1.8379    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.6803    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.6890   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.5911    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.6897   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -2.9616   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -1.4709   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -0.2036   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.0286   -0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0579    0.3510 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4126   -0.9372   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.2496    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.6149    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.8647   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    1.0930    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.6900    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -3.7682   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.3224   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.2284    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.8481   -0.3783 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  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 14 20  1  0
 15 21  1  0
M  END
Download

PDB for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

HEADER    PROTEIN                                 15-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-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  -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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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       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    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    1    3    8                                                  
CONECT    6    2    3   14                                                  
CONECT    7    4    9   10                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    6   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

COMPND    HMDB0240373
HETATM    1  O1  UNL     1      -1.834   2.999   0.128  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.296   1.838   0.201  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.645   1.680   0.492  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.432   0.689  -0.016  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.941  -0.591   0.064  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.114  -1.690  -0.144  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.660  -2.962  -0.055  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.232  -1.471  -0.433  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.759  -0.204  -0.517  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.105  -0.029  -0.807  1.00  0.00           O  
HETATM   11  S1  UNL     1       3.322   0.058   0.351  1.00  0.00           S  
HETATM   12  O5  UNL     1       4.413  -0.937  -0.008  1.00  0.00           O  
HETATM   13  O6  UNL     1       2.736  -0.250   1.703  1.00  0.00           O  
HETATM   14  O7  UNL     1       3.981   1.615   0.316  1.00  0.00           O  
HETATM   15  C7  UNL     1      -0.097   0.865  -0.304  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.950   1.093   1.251  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.995  -0.690   0.292  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.077  -3.768  -0.202  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.873  -2.322  -0.594  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.268   2.228   0.007  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.352   1.848  -0.378  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7    8    8
CONECT    7   18
CONECT    8    9   19
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   20
CONECT   15   21
END
Download

SMILES for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

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

INCHI for HMDB0240373 (3,5-Dihydroxybenzoic acid sulfate)

InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5-Dihydroxybenzoate sulfateGenerator
3,5-Dihydroxybenzoate sulphateGenerator
3,5-Dihydroxybenzoic acid sulfuric acidGenerator
3,5-Dihydroxybenzoic acid sulphuric acidGenerator
3,5-Dihydroxybenzoic acid sulfateHMDB
Chemical FormulaC7H6O7S
Average Molecular Weight234.18
Monoisotopic Molecular Weight233.983423707
IUPAC Name3-hydroxy-5-(sulfooxy)benzoic acid
Traditional Name3-hydroxy-5-(sulfooxy)benzoic acid
CAS Registry Number2169090-42-8
SMILES
OC(=O)C1=CC(OS(O)(=O)=O)=CC(O)=C1
InChI Identifier
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyNDZHPENMJGDGPX-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
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Carboxylic acid derivative
  • Carboxylic acid
  • 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-0.75ALOGPS
logP0.55ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability19.07 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
DeepCCS[M+H]+152.86530932474
DeepCCS[M-H]-150.46930932474
DeepCCS[M-2H]-183.77630932474
DeepCCS[M+Na]+158.77830932474
AllCCS[M+H]+150.332859911
AllCCS[M+H-H2O]+146.732859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dihydroxybenzoic acid sulfateOC(=O)C1=CC(OS(O)(=O)=O)=CC(O)=C14003.7Standard polar33892256
3,5-Dihydroxybenzoic acid sulfateOC(=O)C1=CC(OS(O)(=O)=O)=CC(O)=C11811.4Standard non polar33892256
3,5-Dihydroxybenzoic acid sulfateOC(=O)C1=CC(OS(O)(=O)=O)=CC(O)=C12183.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dihydroxybenzoic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O)=CC(OS(=O)(=O)O)=C12178.6Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC(C(=O)O)=C12170.5Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(C(=O)O)=C12221.2Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C12139.2Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12182.3Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(C(=O)O)=C12195.4Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12188.7Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12297.6Standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C12686.8Standard polar33892256
3,5-Dihydroxybenzoic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC(OS(=O)(=O)O)=C12464.5Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O)=CC(C(=O)O)=C12474.6Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(C(=O)O)=C12478.0Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C12685.0Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12671.3Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C12720.1Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12866.5Semi standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13035.9Standard non polar33892256
3,5-Dihydroxybenzoic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12921.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 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-Dihydroxybenzoic acid sulfate 10V, Positive-QTOFsplash10-00lr-0290000000-08c9f6ffb737ae7e48542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 20V, Positive-QTOFsplash10-052r-0910000000-e4d01b73fee71a5449be2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 40V, Positive-QTOFsplash10-000i-7900000000-8e5ed7598ab6aef5c1702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 10V, Negative-QTOFsplash10-001i-0090000000-64544088b0077a7c18b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 20V, Negative-QTOFsplash10-000i-0940000000-4481d8af645fc72f31c42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxybenzoic acid sulfate 40V, Negative-QTOFsplash10-06dl-6900000000-3358bd47401183527e2f2021-09-25Wishart 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 IDFDB093622
KNApSAcK IDNot Available
Chemspider ID75619184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71316225
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. Pekkinen J, Rosa-Sibakov N, Micard V, Keski-Rahkonen P, Lehtonen M, Poutanen K, Mykkanen H, Hanhineva K: Amino acid-derived betaines dominate as urinary markers for rye bran intake in mice fed high-fat diet--A nontargeted metabolomics study. Mol Nutr Food Res. 2015 Aug;59(8):1550-62. doi: 10.1002/mnfr.201500066. Epub 2015 May 28. [PubMed:25944556 ]
  2. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]