Showing metabocard for Sulfide (MMDBc0000121)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:36:38 UTC
Update Date2024-10-17 17:19:11 UTC
Metabolite IDMMDBc0000121
Metabolite Identification
Common NameSulfide
DescriptionA sulfide or sulphide (UK) is an anion of sulfur in its lowest oxidation state of 2-. Sulfide is also a slightly archaic term for thioethers, a common type oforganosulfur compound that are well known for their bad odors. Sulfides are moderately strong reducing agents. They react with oxygen in the air in elevated temperatures to form higher-valence sulfur salts, such as sulfates and sulfur dioxide. (Wikipedia ). Sulfur (Greek is theion) is the chemical element in the periodic table that has the symbol S and atomic number 16. It is an abundant, tasteless, odorless, multivalent non-metal. Sulfur, in its native form, is a yellow crystalline solid. In nature, it can be found as the pure element or as sulfide and sulfate minerals. It is an essential element for life, and is widely used in biochemical processes. Sulfur is an important part of many enzymes and also in antioxidant molecules like glutathione and thioredoxin. The amino acids cysteine and methionine contain sulfur, as do all polypeptides, proteins, and enzymes which contain these amino acids. This makes sulfur a necessary component of all living cells. Disulfide bonds between polypeptides are very important in protein assembly and structure. They are largely responsible for the mechanical strength and insolubility of the protein keratin, found in outer skin, hair, and feathers, and the element contributes to their pungent odor when burned. (Wikipedia ). Homocysteine and taurine are also sulfur containing amino acids but are not coded for by DNA nor are they part of the primary structure of proteins. Some forms of bacteria use hydrogen sulfide (H2S) in the place of water as the electron donor in a primitive photosynthesis-like process. Sulfur is absorbed by plants via the roots from soil as the sulfate ion and reduced to sulfide before it is incorporated into cysteine and other organic sulfur compounds (sulfur assimilation). Inorganic sulfur forms a part of iron-sulfur clusters, and sulfur is the bridging ligand in the CuA site of cytochrome c oxidase. Sulfur is an important component of coenzyme A. At room temperature, sulfur is a soft bright yellow solid. Although sulfur is blamed for the smell of rotten eggs elemental sulfur has only the faintest odor (the odor associated with rotten eggs is actually due to hydrogen sulfide and organic sulfur compounds). It burns with a blue flame that emits sulfur dioxide, notable for its peculiar suffocating odor. Sulfur is insoluble in water but soluble in carbon disulfide and to a lesser extent in other organic solvents such as benzene. Through its major derivative, sulfuric acid (H2SO4), sulfur ranks as one of the more important industrial raw materials. It is of prime importance to every sector of the world's economies. The Latin name of the element is sulfur with an F. Since it is an original Latin name and not a Classical Greek loan, the fricative phoneme is indeed denoted with f rather than ph. Its commercial uses are primarily in fertilizers, but it is also widely used in gunpowder, matches, insecticides and fungicides; A flammable, poisonous gas with a characteristic odor of rotten eggs. It is used in the manufacture of chemicals, in metallurgy, and as an analytical reagent. (From Merck Index, 11th ed.) The burning of coal and petroleum by industry and power plants liberates huge amounts of sulfur dioxide (SO2) which reacts with atmospheric water and oxygen to produce sulfuric acid. This sulfuric acid is a component of acid rain, which lowers the pH of soil and freshwater bodies, resulting in substantial damage to the natural environment and chemical weathering of statues and architecture.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0d28fe20>


  Mrv1652305271900292D          

  1  0  0  0  0  0            999 V2000
   25.2249  -15.8924    0.0000 S   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -2
M  END
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3D MOL for #<Metabolite:0x00007fdb0d28fe20>

HMDB0000598
     RDKit          3D
Sulfide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -2
M  END
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3D SDF for #<Metabolite:0x00007fdb0d28fe20>


  Mrv1652305271900292D          

  1  0  0  0  0  0            999 V2000
   25.2249  -15.8924    0.0000 S   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -2
M  END
> <DATABASE_ID>
MMDBc0000121

> <DATABASE_NAME>
MIME

> <SMILES>
[S--]

> <INCHI_IDENTIFIER>
InChI=1S/S/q-2

> <INCHI_KEY>
UCKMPCXJQFINFW-UHFFFAOYSA-N

> <FORMULA>
S

> <MOLECULAR_WEIGHT>
32.065

> <EXACT_MASS>
31.97207069

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
2.92579404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanediide

> <JCHEM_LOGP>
-0.03749999999999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
5.7558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfanediide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb0d28fe20>

HMDB0000598
     RDKit          3D
Sulfide
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -2
M  END
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PDB for #<Metabolite:0x00007fdb0d28fe20>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0      47.086 -29.666   0.000  0.00  0.00           S-2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb0d28fe20>

COMPND    HMDB0000598
HETATM    1  S1  UNL     1       0.000   0.000   0.000  1.00  0.00           S2-
END
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SMILES for #<Metabolite:0x00007fdb0d28fe20>

[S--]
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INCHI for #<Metabolite:0x00007fdb0d28fe20>

InChI=1S/S/q-2
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Synonyms
ValueSource
S(2-)ChEBI
SulphideChEBI
SulfanediideHMDB
SulfurHMDB
Sulphide(2-)HMDB
SulfideChEBI
Molecular FormulaS
Average Mass32.065
Monoisotopic Mass31.97207069
IUPAC Namesulfanediide
Traditional Namesulfanediide
CAS Registry Number18496-25-8
SMILES
[S--]
InChI Identifier
InChI=1S/S/q-2
InChI KeyUCKMPCXJQFINFW-UHFFFAOYSA-N