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Showing metabocard for Sulfate (HMDB0001448)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:43 UTC
HMDB IDHMDB0001448
Secondary Accession Numbers
  • HMDB01448
Metabolite Identification
Common NameSulfate
DescriptionThe 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001448 (Sulfate)

  Mrv1652309042000232D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
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3D MOL for HMDB0001448 (Sulfate)

HMDB0001448
     RDKit          3D
Sulfate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.7562    1.2446   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.4142    0.0506 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0336    1.1715    1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.0805   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.9859    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.5826    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.1813   -0.3950 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
  4  6  1  0
  5  7  1  0
M  END
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3D SDF for HMDB0001448 (Sulfate)

  Mrv1652309042000232D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001448

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
QAOWNCQODCNURD-UHFFFAOYSA-N

> <FORMULA>
H2O4S

> <MOLECULAR_WEIGHT>
98.078

> <EXACT_MASS>
97.967379242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5092759681163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfuric acid

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
13.7708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfuric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001448 (Sulfate)

HMDB0001448
     RDKit          3D
Sulfate
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.7562    1.2446   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.4142    0.0506 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0336    1.1715    1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.0805   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.9859    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.5826    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -1.1813   -0.3950 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
  4  6  1  0
  5  7  1  0
M  END
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PDB for HMDB0001448 (Sulfate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0001448 (Sulfate)

COMPND    HMDB0001448
HETATM    1  O1  UNL     1      -0.756   1.245  -0.996  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.101   0.414   0.051  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.034   1.171   1.343  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.396  -0.080  -0.538  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.975  -0.986   0.397  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.918  -0.583   0.137  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.516  -1.181  -0.395  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    6
CONECT    5    7
END
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SMILES for HMDB0001448 (Sulfate)

OS(O)(=O)=O
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INCHI for HMDB0001448 (Sulfate)

InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[S(OH)2O2]ChEBI
[SO2(OH)2]ChEBI
Acide sulfuriqueChEBI
Acido sulfuricoChEBI
Acidum sulfuricumChEBI
H2SO4ChEBI
SchwefelsaeureloesungenChEBI
Sulphuric acidChEBI
Sulfuric acidKegg
Acide sulphuriqueGenerator
Acido sulphuricoGenerator
Acidum sulphuricumGenerator
SulphateGenerator
SulfateGenerator
Chemical FormulaH2O4S
Average Molecular Weight98.078
Monoisotopic Molecular Weight97.967379242
IUPAC Namesulfuric acid
Traditional Namesulfuric acid
CAS Registry Number14808-79-8
SMILES
OS(O)(=O)=O
InChI Identifier
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyQAOWNCQODCNURD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal sulfates
Direct ParentNon-metal sulfates
Alternative Parents
Substituents
  • Non-metal sulfate
  • Sulfuric acid
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.77 m³·mol⁻¹ChemAxon
Polarizability6.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
  • Lysosome
  • Endoplasmic reticulum
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Metastatic melanoma		 details
UrineDetected and Quantified186 umol/mmol creatinineNewborn (0-30 days old)Not Specified
Molybdenum cofactor deficiency		 details
UrineDetected and Quantified857 umol/mmol creatinineChildren (1-13 years old)Not Specified
Molybdenum cofactor deficiency		 details
Associated Disorders and Diseases
Disease References
Metastatic melanoma
  1. Frankel AE, Coughlin LA, Kim J, Froehlich TW, Xie Y, Frenkel EP, Koh AY: Metagenomic Shotgun Sequencing and Unbiased Metabolomic Profiling Identify Specific Human Gut Microbiota and Metabolites Associated with Immune Checkpoint Therapy Efficacy in Melanoma Patients. Neoplasia. 2017 Oct;19(10):848-855. doi: 10.1016/j.neo.2017.08.004. Epub 2017 Sep 15. [PubMed:28923537 ]
Molybdenum cofactor deficiency
  1. van Gennip AH, Abeling NG, Stroomer AE, Overmars H, Bakker HD: The detection of molybdenum cofactor deficiency: clinical symptomatology and urinary metabolite profile. J Inherit Metab Dis. 1994;17(1):142-5. [PubMed:8051926 ]
Associated OMIM IDsNone
DrugBank IDDB11309
Phenol Explorer Compound IDNot Available
FooDB IDFDB013392
KNApSAcK IDC00007530
Chemspider ID1086
KEGG Compound IDC00059
BioCyc IDNH42SO4
BiGG ID33697
Wikipedia LinkSulfuric_acid
METLIN ID3233
PubChem Compound1117
PDB IDNot Available
ChEBI ID26836
Food Biomarker OntologyNot Available
VMH IDSO4
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceZhang, 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)Not Available
General References

Only showing the first 10 proteins. There are 34 proteins in total.

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Enzymes

Enzyme Details
1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
General function:
Involved in catalytic activity
Specific function:
Involved primarily in ATP hydrolysis at the plasma membrane. Plays a role in regulating pyrophosphate levels, and functions in bone mineralization and soft tissue calcification. In vitro, has a broad specificity, hydrolyzing other nucleoside 5' triphosphates such as GTP, CTP, TTP and UTP to their corresponding monophosphates with release of pyrophosphate and diadenosine polyphosphates, and also 3',5'-cAMP to AMP. May also be involved in the regulation of the availability of nucleotide sugars in the endoplasmic reticulum and Golgi, and the regulation of purinergic signaling. Appears to modulate insulin sensitivity.
Gene Name:
ENPP1
Uniprot ID:
P22413
Molecular weight:
104923.58
Enzyme Details
2. Ectonucleotide pyrophosphatase/phosphodiesterase family member 3
General function:
Involved in catalytic activity
Specific function:
Cleaves a variety of phosphodiester and phosphosulfate bonds including deoxynucleotides, nucleotide sugars, and NAD (By similarity).
Gene Name:
ENPP3
Uniprot ID:
O14638
Molecular weight:
100123.54
Enzyme Details
3. Arylsulfatase D
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ARSD
Uniprot ID:
P51689
Molecular weight:
64859.3
Enzyme Details
4. Arylsulfatase A
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes cerebroside sulfate.
Gene Name:
ARSA
Uniprot ID:
P15289
Molecular weight:
53805.87
Enzyme Details
5. Arylsulfatase B
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ARSB
Uniprot ID:
P15848
Molecular weight:
Not Available
Enzyme Details
6. Arylsulfatase E
General function:
Involved in catalytic activity
Specific function:
May be essential for the correct composition of cartilage and bone matrix during development. Has no activity toward steroid sulfates
Gene Name:
ARSE
Uniprot ID:
P51690
Molecular weight:
65668.4
Enzyme Details
7. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
Enzyme Details
8. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:
PAPSS2
Uniprot ID:
O95340
Molecular weight:
69969.8
Enzyme Details
9. Steryl-sulfatase
General function:
Involved in catalytic activity
Specific function:
Conversion of sulfated steroid precursors to estrogens during pregnancy.
Gene Name:
STS
Uniprot ID:
P08842
Molecular weight:
65491.72
Enzyme Details
10. Glutathione S-transferase Mu 2
General function:
Involved in glutathione transferase activity
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM2
Uniprot ID:
P28161
Molecular weight:
25744.395

Only showing the first 10 proteins. There are 34 proteins in total.

Show all enzymes and transporters