Record Information
Version 1.0
Update Date 1/22/2018 12:54:53 PM
Metabolite IDPAMDB000391
Identification
Name: Sulfate
Description:The sulfate ion is a polyatomic anion with the empirical formula SO42- and a molecular mass of 96.06 daltons; it consists of one central sulfur atom surrounded by four equivalent oxygen atoms in a tetrahedral arrangement. The sulfate ion carries a negative two charge and is the conjugate base of the hydrogen sulfate ion, HSO4-, which is the conjugate base of H2SO4, sulfuric acid. In inorganic chemistry, a sulfate (IUPAC-recommended spelling; also sulphate in British English) is a salt of sulfuric acid. Sulfate aerosols can act as cloud condensation nuclei and this leads to greater numbers of smaller droplets of water. Lots of smaller droplets can diffuse light more efficiently than just a few larger droplets.
Structure
Thumb
Synonyms:
  • H2SO4
  • SO4--
  • SO4-2
  • SO42-
  • SO4--
  • SO4-2
  • SO42-
  • Sulfate (ion 2-)
  • Sulfate anion
  • Sulfate anion(2-)
  • Sulfate dianion
  • Sulfate ion
  • Sulfate ion (SO42-)
  • Sulfate ion(2-)
  • Sulfate(2-)
  • Sulfuric acid
  • Sulfuric acid (ion 2-)
  • Sulfuric acid anion
  • Sulfuric acid anion(2-)
  • Sulfuric acid dianion
  • Sulfuric acid ion
  • Sulfuric acid ion (so42-)
  • Sulfuric acid ion(2-)
  • Sulfuric acid(2-)
  • Sulphate
  • Sulphate (ion 2-)
  • Sulphate anion
  • Sulphate anion(2-)
  • Sulphate dianion
  • Sulphate ion
  • Sulphate ion (SO42-)
  • Sulphate ion(2-)
  • Sulphate(2-)
  • Sulphuric acid
  • Sulphuric acid (ion 2-)
  • Sulphuric acid anion
  • Sulphuric acid anion(2-)
  • Sulphuric acid dianion
  • Sulphuric acid ion
  • Sulphuric acid ion (so42-)
  • Sulphuric acid ion(2-)
  • Sulphuric acid(2-)
Chemical Formula: O4S
Average Molecular Weight: 96.063
Monoisotopic Molecular Weight: 95.951729178
InChI Key: QAOWNCQODCNURD-UHFFFAOYSA-L
InChI:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
CAS number: 14808-79-8
IUPAC Name:sulfuric acid
Traditional IUPAC Name: sulfuric acid
SMILES:[O-]S([O-])(=O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compoundscontaining a sulfate as its largest oxoanion.
Kingdom Inorganic compounds
Super ClassHomogeneous non-metal compounds
Class Non-metal oxoanionic compounds
Sub ClassNon-metal sulfates
Direct Parent Non-metal sulfates
Alternative Parents
Substituents
  • Non-metal sulfate
  • Sulfuric acid
  • Inorganic oxide
  • Acyclic compound
Molecular Framework Acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.77 m3·mol-1ChemAxon
Polarizability6.51 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-004i-1890000000-89f0078b967c00a9a9edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-5d2aa2f6bf0f4eb4ec93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-833643e7253228fece13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-ccb25da888fc7bae0149View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7dcf31e8c0a2e5fb7ac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
  • van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
  • Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
Synthesis Reference: Zhang, Qiu-Ju; Wang, Xiao; Chen, Jian-Min; Zhuang, Guo-Shun. Formation of Fe(II) (aq) and sulfate via heterogeneous reaction of SO2 with Fe2O3. Gaodeng Xuexiao Huaxue Xuebao (2006), 27(7), 1347-1350.
Material Safety Data Sheet (MSDS) Download (PDF)
External Links:
ResourceLink
CHEBI ID16189
HMDB IDHMDB01448
Pubchem Compound ID1117
Kegg IDC00059
ChemSpider ID1085
WikipediaSulfate
BioCyc IDSULFATE
EcoCyc IDSULFATE
Ligand ExpoSUL

Enzymes

General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex cysAWTP involved in sulfate/thiosulfate import. Responsible for energy coupling to the transport system
Gene Name:
cysA
Locus Tag:
PA0280
Molecular weight:
36.8 kDa
Reactions
ATP + H(2)O + sulfate(Out) = ADP + phosphate + sulfate(In).
General function:
Involved in catalytic activity
Specific function:
ATP + sulfate = diphosphate + adenylyl sulfate
Gene Name:
cysD
Locus Tag:
PA4443
Molecular weight:
35.5 kDa
Reactions
ATP + sulfate = diphosphate + adenylyl sulfate.
General function:
Involved in GTPase activity
Specific function:
May be the GTPase, regulating ATP sulfurylase activity
Gene Name:
cysN
Locus Tag:
PA4442
Molecular weight:
69.3 kDa
Reactions
ATP + sulfate = diphosphate + adenylyl sulfate.
General function:
Involved in transporter activity
Specific function:
Part of the ABC transporter complex cysAWTP (TC 3.A.1.6.1) involved in sulfate/thiosulfate import. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
cysW
Locus Tag:
PA0281
Molecular weight:
31.3 kDa
General function:
Involved in transporter activity
Specific function:
Part of the binding-protein-dependent transport system for molybdenum; probably responsible for the translocation of the substrate across the membrane
Gene Name:
modB
Locus Tag:
PA1862
Molecular weight:
24.4 kDa
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Locus Tag:
PA3443
Molecular weight:
28.5 kDa
General function:
Involved in transporter activity
Specific function:
This protein specifically binds sulfate and is involved in its transmembrane transport
Gene Name:
sbp
Locus Tag:
PA0283
Molecular weight:
36.4 kDa
General function:
Involved in transporter activity
Specific function:
Part of the ABC transporter complex cysAWTP (TC 3.A.1.6.1) involved in sulfate/thiosulfate import. This protein specifically binds thiosulfate and is involved in its transmembrane transport
Gene Name:
cysP
Locus Tag:
PA1493
Molecular weight:
36.5 kDa
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex ModABC involved in molybdenum import. Responsible for energy coupling to the transport system
Gene Name:
modC
Locus Tag:
PA1861
Molecular weight:
39.8 kDa
Reactions
ATP + H(2)O + molybdate(Out) = ADP + phosphate + molybdate(In).
General function:
Involved in molybdate transmembrane-transporting ATPase activity
Specific function:
Involved in the transport of molybdenum into the cell. Binds molybdate with high specificity and affinity
Gene Name:
modA
Locus Tag:
PA1863
Molecular weight:
26.4 kDa

Transporters

General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex cysAWTP involved in sulfate/thiosulfate import. Responsible for energy coupling to the transport system
Gene Name:
cysA
Locus Tag:
PA0280
Molecular weight:
36.8 kDa
Reactions
ATP + H(2)O + sulfate(Out) = ADP + phosphate + sulfate(In).
General function:
Involved in transporter activity
Specific function:
Part of the ABC transporter complex cysAWTP (TC 3.A.1.6.1) involved in sulfate/thiosulfate import. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
cysW
Locus Tag:
PA0281
Molecular weight:
31.3 kDa
General function:
Involved in transporter activity
Specific function:
Part of the binding-protein-dependent transport system for molybdenum; probably responsible for the translocation of the substrate across the membrane
Gene Name:
modB
Locus Tag:
PA1862
Molecular weight:
24.4 kDa
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Locus Tag:
PA3443
Molecular weight:
28.5 kDa
General function:
Involved in transporter activity
Specific function:
This protein specifically binds sulfate and is involved in its transmembrane transport
Gene Name:
sbp
Locus Tag:
PA0283
Molecular weight:
36.4 kDa
General function:
Involved in transporter activity
Specific function:
Part of the ABC transporter complex cysAWTP (TC 3.A.1.6.1) involved in sulfate/thiosulfate import. This protein specifically binds thiosulfate and is involved in its transmembrane transport
Gene Name:
cysP
Locus Tag:
PA1493
Molecular weight:
36.5 kDa
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex ModABC involved in molybdenum import. Responsible for energy coupling to the transport system
Gene Name:
modC
Locus Tag:
PA1861
Molecular weight:
39.8 kDa
Reactions
ATP + H(2)O + molybdate(Out) = ADP + phosphate + molybdate(In).
General function:
Involved in molybdate transmembrane-transporting ATPase activity
Specific function:
Involved in the transport of molybdenum into the cell. Binds molybdate with high specificity and affinity
Gene Name:
modA
Locus Tag:
PA1863
Molecular weight:
26.4 kDa