Showing metabocard for Sulfur dioxide (MMDBc0033713)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 05:00:04 UTC
Update Date2024-09-29 06:35:51 UTC
Metabolite IDMMDBc0033713
Metabolite Identification
Common NameSulfur dioxide
DescriptionSulfur dioxide is a food preservative. Sanitising agent for food containers and fermentation equipment. Also used in foods as stabiliser, moisture control agent, flavour modifier and texturise
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9a6152ae88>


  Mrv0541 05061308052D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9a6152ae88>

HMDB0034834
     RDKit          3D
Sulfur dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1719   -0.2200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.4396   -0.0000 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.1727   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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3D SDF for #<Metabolite:0x00007f9a6152ae88>


  Mrv0541 05061308052D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033713

> <DATABASE_NAME>
MIME

> <SMILES>
O=S=O

> <INCHI_IDENTIFIER>
InChI=1S/O2S/c1-3-2

> <INCHI_KEY>
RAHZWNYVWXNFOC-UHFFFAOYSA-N

> <FORMULA>
O2S

> <MOLECULAR_WEIGHT>
64.064

> <EXACT_MASS>
63.961899934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.254734241185147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(oxo-λ⁴-sulfanylidene)oxidane

> <JCHEM_LOGP>
0.31716681366666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
8.6416

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfur dioxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f9a6152ae88>

HMDB0034834
     RDKit          3D
Sulfur dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1719   -0.2200   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.4396   -0.0000 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.1727   -0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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PDB for #<Metabolite:0x00007f9a6152ae88>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f9a6152ae88>

COMPND    HMDB0034834
HETATM    1  O1  UNL     1      -1.172  -0.220  -0.000  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.001   0.440  -0.000  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.173  -0.220   0.000  1.00  0.00           O  
CONECT    1    2    2
CONECT    2    3    3
END
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SMILES for #<Metabolite:0x00007f9a6152ae88>

O=S=O
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INCHI for #<Metabolite:0x00007f9a6152ae88>

InChI=1S/O2S/c1-3-2
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Synonyms
ValueSource
[SO2]ChEBI
R-764ChEBI
Schwefel(IV)-oxidChEBI
SchwefeldioxidChEBI
SO2ChEBI
Sulfurous anhydrideChEBI
Sulfurous oxideChEBI
Sulphur dioxideChEBI
Sulphurous anhydrideGenerator
Sulphurous oxideGenerator
Anhydride, sulfurousHMDB
Dioxide, sulfurHMDB
DioxidosulfurHMDB
e220HMDB
FEMA 3039HMDB
Fermenicide liquidHMDB
Fermenicide powderHMDB
Oxosulfane oxideHMDB
Siarki dwutlenekHMDB
Sulfur dioxide (NF)HMDB
Sulfur dioxide (so2)HMDB
Sulfur dioxide (so2) 10% by volume or more so2HMDB
Sulfur oxideHMDB
Sulfur oxide (so2)HMDB
Sulfur superoxideHMDB
Sulfur-dioxideHMDB
Sulfurous acid anhydrideHMDB
Surfur dioxide (anhydrous)HMDB
Molecular FormulaO2S
Average Mass64.064
Monoisotopic Mass63.961899934
IUPAC Name(oxo-λ⁴-sulfanylidene)oxidane
Traditional Namesulfur dioxide
CAS Registry NumberNot Available
SMILES
O=S=O
InChI Identifier
InChI=1S/O2S/c1-3-2
InChI KeyRAHZWNYVWXNFOC-UHFFFAOYSA-N