Showing metabocard for 5-Sulfosalicylic acid (BMDB0011725)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:35 UTC
Update Date2020-05-11 20:49:36 UTC
BMDB IDBMDB0011725
Secondary Accession Numbers
  • BMDB11725
Metabolite Identification
Common Name5-Sulfosalicylic acid
Description5-Sulfosalicylic acid, also known as sulfosalicylate, belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group. Based on a literature review very few articles have been published on 5-Sulfosalicylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sulfosalicylic acidChEBI
SulfosalicylateGenerator
SulphosalicylateGenerator
Sulphosalicylic acidGenerator
5-SulfosalicylateGenerator
5-SulphosalicylateGenerator
5-Sulphosalicylic acidGenerator
2-HydroxysulfO-benzoateHMDB
2-HydroxysulfO-benzoic acidHMDB
5-SulfO-salicylic acidHMDB
Salicylsulfonic acidHMDB
3-Carboxy-4-hydroxybenzenesulfonateMeSH, HMDB
Sulfosalicylic acid, beryllium salt (1:1)MeSH, HMDB
Sulfosalicylic acid, beryllium salt (2:1)MeSH, HMDB
Cesium 5-sulfosalicylateMeSH, HMDB
PhlogosamMeSH, HMDB
PhlogosolMeSH, HMDB
2-Hydroxy-5-sulfobenzoic acidMeSH, HMDB
3-Carboxy-4-hydroxybenzenesulfonic acidMeSH, HMDB
2-Hydroxybenzoic-5-sulfonic acidMeSH, HMDB
Chemical FormulaC7H6O6S
Average Molecular Weight218.184
Monoisotopic Molecular Weight217.988508614
IUPAC Name2-hydroxy-5-sulfobenzoic acid
Traditional Namesulfosalicylic acid
CAS Registry Number97-05-2
SMILES
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyYCPXWRQRBFJBPZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parent3-sulfobenzoic acids
Alternative Parents
Substituents
  • 3-sulfobenzoic acid
  • Sulfosalicylic acid or derivatives
  • Hydroxybenzoic acid
  • Salicylic acid or derivatives
  • Salicylic acid
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzoic acid or derivatives
  • Benzoic acid
  • Arylsulfonic acid or derivatives
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.9ALOGPS
logP1.16ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.92 m³·mol⁻¹ChemAxon
Polarizability18.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g4s-1930000000-36e560b51a65165bbe1cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-6091000000-78d2acefdc6ebf2fc327View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-6de3faedb63121f00344View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0920000000-32f0157795ba49794dc4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004l-9200000000-6b3daa1157d1bde1d79fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-2947885309af54d87313View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00bc-8900000000-731b2306df26409ed220View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-1920000000-503764f444aea1024633View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0095-3900000000-48f58eee61a9b50c2191View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0190000000-8f647f9fa7e7ca2b0819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0690000000-fd44040e7ee6a4a79ce2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g29-9400000000-e4a6117e19efda936945View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0790000000-c5747bc112a09dc3188bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0910000000-eb9cc3074f69bd71e87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-7900000000-e33605eb7052ea4ed273View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-eb289379e13b22d23881View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4i-0490000000-d5306e40fe6ecce2b6e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ki2-9310000000-45b51a2107fe67e285faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-7e581b3a84fcb4c30703View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0930000000-44d31709ffa6119c8b20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-41107f00f345b10226c2View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Prostate Tissue
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Prostate TissueExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011725
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028407
KNApSAcK IDNot Available
Chemspider ID7046
KEGG Compound IDC16199
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Sulfosalicylic_acid
METLIN IDNot Available
PubChem Compound7322
PDB IDNot Available
ChEBI ID68555
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available