Showing metabocard for Sulfate (MMDBc0000196)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:23 UTC
Update Date2024-04-30 19:31:27 UTC
Metabolite IDMMDBc0000196
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4b688e4f8>


  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 #<Metabolite:0x00007fa4b688e4f8>

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 #<Metabolite:0x00007fa4b688e4f8>


  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>
MMDBc0000196

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fa4b688e4f8>

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 #<Metabolite:0x00007fa4b688e4f8>

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 #<Metabolite:0x00007fa4b688e4f8>

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 #<Metabolite:0x00007fa4b688e4f8>

OS(O)(=O)=O
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INCHI for #<Metabolite:0x00007fa4b688e4f8>

InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
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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
Molecular FormulaH2O4S
Average Mass98.078
Monoisotopic Mass97.967379242
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