Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 18:39:45 UTC
Update Date2021-09-29 18:39:45 UTC
HMDB IDHMDB0304904
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroxyphenylacetic acid sulfate
DescriptionBased on a literature review very few articles have been published on dihydroxyphenylacetic acid sulfate.
Structure
Thumb
Synonyms
ValueSource
Dihydroxyphenylacetate sulfateGenerator
Dihydroxyphenylacetate sulphateGenerator
Dihydroxyphenylacetic acid sulfuric acidGenerator
Dihydroxyphenylacetic acid sulphuric acidGenerator
Chemical FormulaC8H8O7S
Average Molecular Weight248.21
Monoisotopic Molecular Weight247.999073772
IUPAC Namesulfo 2-(2,4-dihydroxyphenyl)acetate
Traditional Namesulfo (2,4-dihydroxyphenyl)acetate
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(CC(=O)OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H8O7S/c9-6-2-1-5(7(10)4-6)3-8(11)15-16(12,13)14/h1-2,4,9-10H,3H2,(H,12,13,14)
InChI KeyVFWKDKKBMQJBAH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
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-0.48ALOGPS
logP0.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.61 m³·mol⁻¹ChemAxon
Polarizability20.91 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
AllCCS[M+H]+152.14532859911
AllCCS[M+H-H2O]+148.41232859911
AllCCS[M+Na]+156.60932859911
AllCCS[M+NH4]+155.61232859911
AllCCS[M-H]-146.09332859911
AllCCS[M+Na-2H]-146.37532859911
AllCCS[M+HCOO]-146.77832859911
DeepCCS[M+H]+152.71330932474
DeepCCS[M-H]-150.35530932474
DeepCCS[M-2H]-183.45230932474
DeepCCS[M+Na]+158.80630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C12202.1Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C12220.2Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C13727.2Standard polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O2179.9Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O2221.9Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O3804.7Standard polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O2270.9Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O2211.7Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TMS,isomer #3C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O3688.3Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C)=C12200.0Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C)=C12360.0Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C)=C13139.9Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O)=C12224.9Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O)=C12337.4Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O)=C13109.4Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C2223.1Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C2334.8Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C3127.9Standard polar33892256
Dihydroxyphenylacetic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12260.8Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12449.4Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12812.9Standard polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C12468.8Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C12504.7Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O)=C13712.2Standard polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O2448.4Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O2510.4Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O3762.7Standard polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O2522.7Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O2498.4Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C1O3590.7Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12710.3Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C12899.8Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C13231.6Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12727.9Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12878.0Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C13143.3Standard polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C2693.0Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C2882.5Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C3168.7Standard polar33892256
Dihydroxyphenylacetic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12940.8Semi standard non polar33892256
Dihydroxyphenylacetic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13241.2Standard non polar33892256
Dihydroxyphenylacetic acid sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13023.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 10V, Positive-QTOFsplash10-00dj-1940000000-48a6de94995b338bea1f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 20V, Positive-QTOFsplash10-00di-3900000000-903fa00ec2cfbaea81752021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 40V, Positive-QTOFsplash10-0a5a-9500000000-791658ae5a6223ea61de2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 10V, Negative-QTOFsplash10-006t-0590000000-44c1914bed4cb06035f62021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 20V, Negative-QTOFsplash10-006t-9510000000-97658f81f141af6106432021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxyphenylacetic acid sulfate 40V, Negative-QTOFsplash10-0002-9200000000-90f1bd39c9fcce85025d2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129848959
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. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]