Hmdb loader

Showing metabocard for Sulfur dioxide (HMDB0034834)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:45 UTC
Update Date2023-02-21 17:24:24 UTC
HMDB IDHMDB0034834
Secondary Accession Numbers
  • HMDB34834
Metabolite Identification
Common NameSulfur dioxide
DescriptionSulfur dioxide, also known as [SO2] or R-764, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Sulfur dioxide is a bitter tasting compound. Sulfur dioxide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Sulfur dioxide.
Structure
Data?1677000264
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034834 (Sulfur dioxide)

  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
Download

3D MOL for HMDB0034834 (Sulfur dioxide)

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
Download

3D SDF for HMDB0034834 (Sulfur dioxide)

  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>
HMDB0034834

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0034834 (Sulfur dioxide)

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
Download

PDB for HMDB0034834 (Sulfur dioxide)

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
Download

3D PDB for HMDB0034834 (Sulfur dioxide)

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
Download

SMILES for HMDB0034834 (Sulfur dioxide)

O=S=O
Download

INCHI for HMDB0034834 (Sulfur dioxide)

InChI=1S/O2S/c1-3-2
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaO2S
Average Molecular Weight64.064
Monoisotopic Molecular Weight63.961899934
IUPAC Name(oxo-λ⁴-sulfanylidene)oxidane
Traditional Namesulfur dioxide
CAS Registry Number7446-09-5
SMILES
O=S=O
InChI Identifier
InChI=1S/O2S/c1-3-2
InChI KeyRAHZWNYVWXNFOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-75.48 °CNot Available
Boiling Point-10.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility107 mg/mL at 21 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.64 m³·mol⁻¹ChemAxon
Polarizability4.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013399
KNApSAcK IDNot Available
Chemspider ID1087
KEGG Compound IDC09306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfur dioxide
METLIN IDNot Available
PubChem Compound1119
PDB IDSO2
ChEBI ID18422
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Li L, Moore PK: An overview of the biological significance of endogenous gases: new roles for old molecules. Biochem Soc Trans. 2007 Nov;35(Pt 5):1138-41. [PubMed:17956296 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .