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Showing metabocard for Sulfur oxide (HMDB0258609)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:15:44 UTC
Update Date2021-09-26 23:15:37 UTC
HMDB IDHMDB0258609
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfur oxide
Descriptionsulfur monoxide, also known as [SO], 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 monoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfur oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfur oxide 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 HMDB0258609 (Sulfur oxide)


  Mrv0541 05041411342D          

  2  1  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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
M  END
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3D MOL for HMDB0258609 (Sulfur oxide)

HMDB0258609
     RDKit          3D
Sulfur oxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6773    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
M  END
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3D SDF for HMDB0258609 (Sulfur oxide)


  Mrv0541 05041411342D          

  2  1  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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258609

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S

> <INCHI_IDENTIFIER>
InChI=1S/OS/c1-2

> <INCHI_KEY>
XTQHKBHJIVJGKJ-UHFFFAOYSA-N

> <FORMULA>
OS

> <MOLECULAR_WEIGHT>
48.064

> <EXACT_MASS>
47.966985312

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5381072362894153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanone

> <JCHEM_LOGP>
0.6126378543333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
10.8767

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfur monoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258609 (Sulfur oxide)

HMDB0258609
     RDKit          3D
Sulfur oxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6773    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
M  END
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PDB for HMDB0258609 (Sulfur oxide)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0258609 (Sulfur oxide)

COMPND    HMDB0258609
HETATM    1  O1  UNL     1       0.677   0.000   0.000  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.677   0.000   0.000  1.00  0.00           S  
CONECT    1    2    2
END
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SMILES for HMDB0258609 (Sulfur oxide)

O=S
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INCHI for HMDB0258609 (Sulfur oxide)

InChI=1S/OS/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SO]ChEBI
SOChEBI
Sulfur monooxideChEBI
Sulfur oxideChEBI
Sulphur monoxideChEBI
Sulphur monooxideGenerator
Sulphur oxideGenerator
Sulfur monoxideGenerator, MeSH
Chemical FormulaOS
Average Molecular Weight48.064
Monoisotopic Molecular Weight47.966985312
IUPAC Namesulfanone
Traditional Namesulfur monoxide
CAS Registry NumberNot Available
SMILES
O=S
InChI Identifier
InChI=1S/OS/c1-2
InChI KeyXTQHKBHJIVJGKJ-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
Not AvailableNot 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
logP0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.88 m³·mol⁻¹ChemAxon
Polarizability3.54 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
DeepCCS[M+H]+111.19830932474
DeepCCS[M-H]-109.46930932474
DeepCCS[M-2H]-144.7130932474
DeepCCS[M+Na]+118.02530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfur oxideO=S619.2Standard polar33892256
Sulfur oxideO=S325.7Standard non polar33892256
Sulfur oxideO=S356.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-ea068c4b64857e65e83c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfur oxide 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 oxide 10V, Positive-QTOFsplash10-0002-9000000000-903c0f7ee72c81ae4e102019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur oxide 20V, Positive-QTOFsplash10-0002-9000000000-903c0f7ee72c81ae4e102019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfur oxide 40V, Positive-QTOFsplash10-0002-9000000000-903c0f7ee72c81ae4e102019-02-22Wishart 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 ID102805
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfur monoxide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID45822
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 ]