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Showing metabocard for Sulfur dioxide (HMDB0034834)

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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0034834 (Sulfur dioxide)

O=S=O
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INCHI for HMDB0034834 (Sulfur dioxide)

InChI=1S/O2S/c1-3-2
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View in JSmolView Stereo Labels
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
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+106.70831661259
DarkChem[M-H]-99.70931661259
DeepCCS[M+H]+113.97330932474
DeepCCS[M-H]-112.19130932474
DeepCCS[M-2H]-147.49330932474
DeepCCS[M+Na]+121.11630932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-170.232859911
AllCCS[M+Na-2H]-178.632859911
AllCCS[M+HCOO]-187.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4533 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid252.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1029.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid438.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid356.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid331.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid435.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)618.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid700.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid189.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid839.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid288.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate723.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water306.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfur dioxideO=S=O818.5Standard polar33892256
Sulfur dioxideO=S=O367.1Standard non polar33892256
Sulfur dioxideO=S=O527.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur dioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-bbfabf900d287a000b602016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur dioxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 10V, Positive-QTOFsplash10-03di-9000000000-5b7f4b63a1332198f1dd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 20V, Positive-QTOFsplash10-03di-9000000000-5b7f4b63a1332198f1dd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 40V, Positive-QTOFsplash10-03di-9000000000-5b7f4b63a1332198f1dd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 10V, Negative-QTOFsplash10-03di-9000000000-6b67d68ad3886a960ba62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 20V, Negative-QTOFsplash10-03di-9000000000-6b67d68ad3886a960ba62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 40V, Negative-QTOFsplash10-03di-9000000000-6b67d68ad3886a960ba62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 10V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 20V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur dioxide 40V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .