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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:02:56 UTC
Update Date2021-09-26 23:12:16 UTC
HMDB IDHMDB0256534
Secondary Accession NumbersNone
Metabolite Identification
Common NamePicosulfuric acid
DescriptionPicosulfuric acid, also known as picosulfate, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Picosulfuric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picosulfuric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picosulfuric 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
Thumb
Synonyms
ValueSource
PicosulfateGenerator
PicosulphateGenerator
Picosulphuric acidGenerator
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonateGenerator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonateGenerator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC18H15NO8S2
Average Molecular Weight437.44
Monoisotopic Molecular Weight437.023908795
IUPAC Name{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid
Traditional Name(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
InChI KeyUJIDKYTZIQTXPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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-0.05ALOGPS
logP-1.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)4.08ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area140.09 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.83 m³·mol⁻¹ChemAxon
Polarizability40.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+191.94630932474
DeepCCS[M-H]-189.58830932474
DeepCCS[M-2H]-222.76530932474
DeepCCS[M+Na]+198.0430932474
AllCCS[M+H]+197.932859911
AllCCS[M+H-H2O]+195.332859911
AllCCS[M+NH4]+200.332859911
AllCCS[M+Na]+201.032859911
AllCCS[M-H]-189.232859911
AllCCS[M+Na-2H]-189.132859911
AllCCS[M+HCOO]-189.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Picosulfuric acidOS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N16272.3Standard polar33892256
Picosulfuric acidOS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N12908.4Standard non polar33892256
Picosulfuric acidOS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N13661.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Picosulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C13610.7Semi standard non polar33892256
Picosulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C13332.1Standard non polar33892256
Picosulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C15438.3Standard polar33892256
Picosulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C13514.8Semi standard non polar33892256
Picosulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C13449.5Standard non polar33892256
Picosulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C2=CC=CC=N2)C=C15073.0Standard polar33892256
Picosulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C13863.8Semi standard non polar33892256
Picosulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C13594.7Standard non polar33892256
Picosulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O)C=C2)C2=CC=CC=N2)C=C15339.2Standard polar33892256
Picosulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C13933.8Semi standard non polar33892256
Picosulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C13982.9Standard non polar33892256
Picosulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C(C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C2=CC=CC=N2)C=C14946.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Picosulfuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-1259100000-7e6ee977bb3caa1ed5f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picosulfuric 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 - Picosulfuric acid 10V, Positive-QTOFsplash10-000i-0000900000-783cccae61b185ca288a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Picosulfuric acid 20V, Positive-QTOFsplash10-052r-1039800000-f2bc3ee5b9112a53641f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Picosulfuric acid 40V, Positive-QTOFsplash10-0fba-5198300000-7d73c6fadd6234d4ba6a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Picosulfuric acid 10V, Negative-QTOFsplash10-000i-0000900000-20d59cbe29f4e02ce7d32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Picosulfuric acid 20V, Negative-QTOFsplash10-0a4r-0039400000-070acf6d9868f5b5a13c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Picosulfuric acid 40V, Negative-QTOFsplash10-00ai-7096000000-d5cfeb4dccff22c7ace12017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDDB09268
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. 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 ]