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Showing metabocard for Disulfur (HMDB0258608)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:15:39 UTC
Update Date2021-09-26 23:15:37 UTC
HMDB IDHMDB0258608
Secondary Accession NumbersNone
Metabolite Identification
Common NameDisulfur
Descriptiondisulfur, also known as dischwefel or S2, belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur 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 very few articles have been published on disulfur. This compound has been identified in human blood as reported by (PMID: 31557052 ). Disulfur is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Disulfur 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 HMDB0258608 (Disulfur)


  Mrv1652309112122152D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   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
  1  2  2  0  0  0  0
M  END
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3D MOL for HMDB0258608 (Disulfur)

HMDB0258608
     RDKit          3D
Disulfur
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.7801    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    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 HMDB0258608 (Disulfur)


  Mrv1652309112122152D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   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
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258608

> <DATABASE_NAME>
hmdb

> <SMILES>
S=S

> <INCHI_IDENTIFIER>
InChI=1S/S2/c1-2

> <INCHI_KEY>
MAHNFPMIPQKPPI-UHFFFAOYSA-N

> <FORMULA>
S2

> <MOLECULAR_WEIGHT>
64.12

> <EXACT_MASS>
63.944142348

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.46286303429442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disulfene

> <JCHEM_LOGP>
1.5025074386666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
18.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disulfur

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258608 (Disulfur)

HMDB0258608
     RDKit          3D
Disulfur
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.7801    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    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 HMDB0258608 (Disulfur)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+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 HMDB0258608 (Disulfur)

COMPND    HMDB0258608
HETATM    1  S1  UNL     1       0.780   0.000   0.000  1.00  0.00           S  
HETATM    2  S2  UNL     1      -0.780   0.000   0.000  1.00  0.00           S  
CONECT    1    2    2
END
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SMILES for HMDB0258608 (Disulfur)

S=S
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INCHI for HMDB0258608 (Disulfur)

InChI=1S/S2/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DischwefelChEBI
DisulphurChEBI
S2ChEBI
Sulfur dimerChEBI
Sulphur dimerGenerator
Chemical FormulaS2
Average Molecular Weight64.12
Monoisotopic Molecular Weight63.944142348
IUPAC Namedisulfene
Traditional Namedisulfur
CAS Registry NumberNot Available
SMILES
S=S
InChI Identifier
InChI=1S/S2/c1-2
InChI KeyMAHNFPMIPQKPPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur 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 sulfides
Direct ParentOther non-metal sulfides
Alternative Parents
Substituents
  • Other non-metal sulfide
  • Inorganic sulfide
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
logP1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.87 m³·mol⁻¹ChemAxon
Polarizability5.46 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]+111.35530932474
DeepCCS[M-H]-109.63130932474
DeepCCS[M-2H]-144.85130932474
DeepCCS[M+Na]+118.1830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DisulfurS=S682.7Standard polar33892256
DisulfurS=S442.2Standard non polar33892256
DisulfurS=S566.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Disulfur GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-db4037b61c3b021382c42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Disulfur GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 IDC00014672
Chemspider ID4574100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDisulfur
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29387
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 ]