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Showing metabocard for Sulfur trioxide (HMDB0258610)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:15:49 UTC
Update Date2021-09-26 23:15:37 UTC
HMDB IDHMDB0258610
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfur trioxide
Descriptionsulfur trioxide, also known as [SO3], 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'. Based on a literature review a significant number of articles have been published on sulfur trioxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfur trioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfur trioxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258610 (Sulfur trioxide)


  Mrv1572004191601212D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  4  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  2  0  0  0  0
M  END
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3D MOL for HMDB0258610 (Sulfur trioxide)

HMDB0258610
     RDKit          3D
Sulfur trioxide
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.6015    1.1761   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0108    0.0878 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7500   -1.1193   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.0461   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  2  0
M  END
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3D SDF for HMDB0258610 (Sulfur trioxide)


  Mrv1572004191601212D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  4  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258610

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/O3S/c1-4(2)3

> <INCHI_KEY>
AKEJUJNQAAGONA-UHFFFAOYSA-N

> <FORMULA>
O3S

> <MOLECULAR_WEIGHT>
80.06

> <EXACT_MASS>
79.956815034

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.914195934946973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfonylideneoxidane

> <JCHEM_LOGP>
-0.901142286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfur trioxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258610 (Sulfur trioxide)

HMDB0258610
     RDKit          3D
Sulfur trioxide
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.6015    1.1761   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0108    0.0878 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.7500   -1.1193   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.0461   -0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  2  0
M  END
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PDB for HMDB0258610 (Sulfur trioxide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0258610 (Sulfur trioxide)

COMPND    HMDB0258610
HETATM    1  O1  UNL     1      -0.602   1.176  -0.026  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.008  -0.011   0.088  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.750  -1.119  -0.027  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.344  -0.046  -0.034  1.00  0.00           O  
CONECT    1    2    2
CONECT    2    3    3    4    4
END
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SMILES for HMDB0258610 (Sulfur trioxide)

O=S(=O)=O
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INCHI for HMDB0258610 (Sulfur trioxide)

InChI=1S/O3S/c1-4(2)3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SO3]ChEBI
SO3ChEBI
Sulphur trioxideChEBI
Sulfur trioxide, ion (1+)MeSH
Sulfur trioxide, ion (1-)MeSH
Chemical FormulaO3S
Average Molecular Weight80.06
Monoisotopic Molecular Weight79.956815034
IUPAC Namesulfonylideneoxidane
Traditional Namesulfur trioxide
CAS Registry NumberNot Available
SMILES
O=S(=O)=O
InChI Identifier
InChI=1S/O3S/c1-4(2)3
InChI KeyAKEJUJNQAAGONA-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
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability4.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.38730932474
DeepCCS[M-H]-119.96730932474
DeepCCS[M-2H]-156.19930932474
DeepCCS[M+Na]+130.61430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfur trioxideO=S(=O)=O1229.0Standard polar33892256
Sulfur trioxideO=S(=O)=O422.1Standard non polar33892256
Sulfur trioxideO=S(=O)=O630.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur trioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-d441128596071c13f94f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur trioxide 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 trioxide 10V, Positive-QTOFsplash10-001i-9000000000-1c13b898b040f0caf9b32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur trioxide 20V, Positive-QTOFsplash10-001i-9000000000-1c13b898b040f0caf9b32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur trioxide 40V, Positive-QTOFsplash10-001i-9000000000-1c13b898b040f0caf9b32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur trioxide 10V, Negative-QTOFsplash10-004i-9000000000-eee5871457413ddeb9a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur trioxide 20V, Negative-QTOFsplash10-004i-9000000000-eee5871457413ddeb9a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur trioxide 40V, Negative-QTOFsplash10-004i-9000000000-eee5871457413ddeb9a32016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfur trioxide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29384
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]