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Showing metabocard for 2,5-Dihydroxybenzenesulfonic Acid (HMDB0245498)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:33:47 UTC
Update Date2021-09-26 22:53:59 UTC
HMDB IDHMDB0245498
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dihydroxybenzenesulfonic Acid
Description2,5-Dihydroxybenzenesulfonic Acid, also known as dobesilate or dobesilic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2,5-Dihydroxybenzenesulfonic Acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2,5-Dihydroxybenzenesulfonic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dihydroxybenzenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dihydroxybenzenesulfonic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)


  Mrv0541 05041402332D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

HMDB0245498
     RDKit          3D
2,5-Dihydroxybenzenesulfonic Acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1160   -2.0561    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.7365    0.6034 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8042    0.3150    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.9074   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.1984    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.9751    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.5675    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.3342    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.6135   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.4239   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.9873   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.7648   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.3482   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.8919    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -2.0283    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.9445   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.3521   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.6425   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)


  Mrv0541 05041402332D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    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
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245498

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=C(O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)

> <INCHI_KEY>
IKQCSJBQLWJEPU-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.174

> <EXACT_MASS>
189.993593992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.980552204019379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.197021889333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54169544920961

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7760889797238244

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963743809778397

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
40.6423

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

HMDB0245498
     RDKit          3D
2,5-Dihydroxybenzenesulfonic Acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1160   -2.0561    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.7365    0.6034 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8042    0.3150    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.9074   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.1984    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.9751    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.5675    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.3342    0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.6135   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.4239   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.9873   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.7648   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.3482   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -1.8919    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -2.0283    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.9445   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.3521   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    2.6425   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5   12                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    6    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

COMPND    HMDB0245498
HETATM    1  O1  UNL     1      -2.116  -2.056   1.287  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.093  -0.737   0.603  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.804   0.315   1.405  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.896  -0.907  -0.864  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.464  -0.198   0.267  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.616  -0.975   0.668  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.910  -0.568   0.412  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.993  -1.334   0.807  1.00  0.00           O  
HETATM    9  C4  UNL     1       2.100   0.614  -0.243  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.072   1.424  -0.663  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.223   0.987  -0.391  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.309   1.765  -0.792  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.713  -0.348  -0.897  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.437  -1.892   1.176  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.328  -2.028   0.131  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.124   0.944  -0.450  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.219   2.352  -1.177  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.182   2.642  -1.278  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   13
CONECT    5    6    6   11
CONECT    6    7   14
CONECT    7    8    9    9
CONECT    8   15
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   18
END
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SMILES for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

OC1=CC(=C(O)C=C1)S(O)(=O)=O
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INCHI for HMDB0245498 (2,5-Dihydroxybenzenesulfonic Acid)

InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-Dihydroxybenzenesulphonic acidChEBI
Dobesilic acidChEBI
2,5-DihydroxybenzenesulfonateGenerator
2,5-DihydroxybenzenesulphonateGenerator
DobesilateGenerator
2,5 Dihydroxybenzenesulfonic acidHMDB
Calcium dobesilate monopotassium saltHMDB
Calcium dobesilateHMDB
Dobesilate, calciumHMDB
DobicaHMDB
Calcium, dobesilateHMDB
Dobesilate calciumHMDB
2,5 DihydroxybenzenesulfonateHMDB
DoxiumHMDB
DexiumHMDB
Calcium dobesilate monoammonium saltHMDB
Calcium dobesilate (1:1)HMDB
Altana pharma oranienburg brand OF calcium dobesilate monohydrateHMDB
Esteve brand OF calcium dobesilateHMDB
Knoll brand OF calcium dobesilateHMDB
Sanofi synthelabo brand OF calcium dobesilateHMDB
2,5-Dihydroxybenzenesulfonic acidGenerator
Chemical FormulaC6H6O5S
Average Molecular Weight190.174
Monoisotopic Molecular Weight189.993593992
IUPAC Name2,5-dihydroxybenzene-1-sulfonic acid
Traditional Name2,5-dihydroxybenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(=C(O)C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
InChI KeyIKQCSJBQLWJEPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.9ALOGPS
logP1.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.64 m³·mol⁻¹ChemAxon
Polarizability15.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.38130932474
DeepCCS[M-H]-132.55430932474
DeepCCS[M-2H]-170.12230932474
DeepCCS[M+Na]+145.66130932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydroxybenzenesulfonic AcidOC1=CC(=C(O)C=C1)S(O)(=O)=O3536.1Standard polar33892256
2,5-Dihydroxybenzenesulfonic AcidOC1=CC(=C(O)C=C1)S(O)(=O)=O1168.3Standard non polar33892256
2,5-Dihydroxybenzenesulfonic AcidOC1=CC(=C(O)C=C1)S(O)(=O)=O1876.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C11945.2Semi standard non polar33892256
2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C12100.8Standard non polar33892256
2,5-Dihydroxybenzenesulfonic Acid,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(S(=O)(=O)O[Si](C)(C)C)=C12185.5Standard polar33892256
2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12639.1Semi standard non polar33892256
2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12879.4Standard non polar33892256
2,5-Dihydroxybenzenesulfonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12482.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c09-3900000000-238b1d5b23ad38ea68a22017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 60V, Positive-QTOFsplash10-004i-9400000000-c977322c2003d5c8d22c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 90V, Negative-QTOFsplash10-004i-9100000000-a85c4958b78b63e9c7052021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 75V, Negative-QTOFsplash10-004i-9100000000-b21600e6532b963379972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 60V, Negative-QTOFsplash10-004i-9400000000-c3a050376b1d26d60a342021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 45V, Negative-QTOFsplash10-000i-5900000000-1a371ca7acc74e7248322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 15V, Negative-QTOFsplash10-000i-0900000000-eff0a70dbf2125f132b02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 30V, Negative-QTOFsplash10-000i-0900000000-7aa2bc138805093a7e532021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Positive-QTOFsplash10-0006-0900000000-d3c9a24fcf9053e0311f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Positive-QTOFsplash10-0006-0900000000-79b9eb4b1f9c2ba0e88e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Positive-QTOFsplash10-056r-9300000000-25222c7b5e9ac425beea2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Negative-QTOFsplash10-000i-2900000000-2c9543c8b35a88c9e4522017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Negative-QTOFsplash10-000i-2900000000-1f7d36d774a165f950f12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Negative-QTOFsplash10-001i-9300000000-5a960a06f4b2e599a3852017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Positive-QTOFsplash10-0006-0900000000-7c9ea037f21b1ef8a6fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Positive-QTOFsplash10-0cec-7900000000-70cde34e3a59c6cd25b62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Positive-QTOFsplash10-0560-9200000000-82706cb5e11a420788e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 10V, Negative-QTOFsplash10-000i-1900000000-306bca05758018f6ae6e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 20V, Negative-QTOFsplash10-0f80-2900000000-32f6fa3f8b1414bb712b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydroxybenzenesulfonic Acid 40V, Negative-QTOFsplash10-0zfr-8900000000-0a549b18ff510f48e0562021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13529
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium dobesilate
METLIN IDNot Available
PubChem Compound17507
PDB IDNot Available
ChEBI ID71157
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]