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Showing metabocard for Selenium Sulfide (HMDB0015106)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:23 UTC
HMDB IDHMDB0015106
Secondary Accession Numbers
  • HMDB15106
Metabolite Identification
Common NameSelenium Sulfide
DescriptionSelenium Sulfide, also known as selsun or caspiselenio, 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 a significant number of articles have been published on Selenium Sulfide.
Structure
Data?1676999903
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015106 (Selenium Sulfide)


  Mrv0541 02231215082D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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 HMDB0015106 (Selenium Sulfide)

HMDB0015106
     RDKit          3D
Selenium Sulfide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6121    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.0000    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
  1  2  2  0
M  END
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3D SDF for HMDB0015106 (Selenium Sulfide)


  Mrv0541 02231215082D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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>
HMDB0015106

> <DATABASE_NAME>
hmdb

> <SMILES>
S=[Se]

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

> <INCHI_KEY>
VIDTVPHHDGRGAF-UHFFFAOYSA-N

> <FORMULA>
SSe

> <MOLECULAR_WEIGHT>
111.03

> <EXACT_MASS>
111.888592518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.0968720030106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfaneselone

> <JCHEM_LOGP>
0.5301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.5487

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenium sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0015106 (Selenium Sulfide)

HMDB0015106
     RDKit          3D
Selenium Sulfide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6121    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.0000    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
  1  2  2  0
M  END
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PDB for HMDB0015106 (Selenium Sulfide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Se   UNK     0       3.080   0.000   0.000  0.00  0.00          Se+0
HETATM    2  S   UNK     0       4.620   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 HMDB0015106 (Selenium Sulfide)

COMPND    HMDB0015106
HETATM    1  S1  UNL     1       0.612   0.000   0.000  1.00  0.00           S  
HETATM    2 SE1  UNL     1      -0.612   0.000   0.000  1.00  0.00          SE  
CONECT    1    2    2
END
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SMILES for HMDB0015106 (Selenium Sulfide)

S=[Se]
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INCHI for HMDB0015106 (Selenium Sulfide)

InChI=1S/SSe/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Selenium sulphideGenerator
Selenium sulfide red powderHMDB
CaspiselenioHMDB
Glo-selHMDB
Ross brand 1 OF selenium disulfideHMDB
Ross brand 2 OF selenium disulfideHMDB
Ross brand 3 OF selenium disulfideHMDB
SelsunHMDB
Selsun blueHMDB
SelukosHMDB
VerselHMDB
AbbottselsunHMDB
EllsurexHMDB
ExselHMDB
Head and shouldersHMDB
Iosel-250HMDB
LeniumHMDB
Selenium sulfide (ses2)HMDB
BioseleniumHMDB
Selun goldHMDB
Selenium disulfideHMDB
SulphaneseloneHMDB
Selenium sulfideMeSH
Chemical FormulaSSe
Average Molecular Weight111.03
Monoisotopic Molecular Weight111.888592518
IUPAC Namesulfaneselone
Traditional Nameselenium sulfide
CAS Registry Number7446-34-6
SMILES
S=[Se]
InChI Identifier
InChI=1S/SSe/c1-2
InChI KeyVIDTVPHHDGRGAF-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 selenide
  • Inorganic sulfide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point100 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.55 m³·mol⁻¹ChemAxon
Polarizability5.1 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]+115.32830932474
DeepCCS[M-H]-113.48230932474
DeepCCS[M-2H]-148.75630932474
DeepCCS[M+Na]+122.65330932474
AllCCS[M+H]+135.932859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-279.632859911
AllCCS[M+Na-2H]-290.132859911
AllCCS[M+HCOO]-301.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid269.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid953.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid428.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid351.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid321.6 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 Acid407.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)633.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid665.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid182.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid780.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate691.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water297.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Selenium SulfideS=[Se]582.6Standard polar33892256
Selenium SulfideS=[Se]477.4Standard non polar33892256
Selenium SulfideS=[Se]593.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Selenium Sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0900000000-bd7b5dcd2865c40c76dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenium Sulfide 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 - Selenium Sulfide 10V, Positive-QTOFsplash10-03di-0900000000-fbb747a1677129bdb5b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Positive-QTOFsplash10-03di-0900000000-fbb747a1677129bdb5b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Positive-QTOFsplash10-03di-0900000000-fbb747a1677129bdb5b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 10V, Negative-QTOFsplash10-03di-0900000000-f4141a1d16d309b44e252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Negative-QTOFsplash10-03di-0900000000-f4141a1d16d309b44e252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Negative-QTOFsplash10-03di-0900000000-f4141a1d16d309b44e252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 10V, Positive-QTOFsplash10-03di-0900000000-bfe361a580471e602a382021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 20V, Positive-QTOFsplash10-03di-0900000000-bfe361a580471e602a382021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenium Sulfide 40V, Positive-QTOFsplash10-03di-0900000000-bfe361a580471e602a382021-10-11Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00971 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00971 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 ID22444
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSelenium sulfide
METLIN IDNot Available
PubChem Compound24011
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Johnson BA, Nunley JR: Treatment of seborrheic dermatitis. Am Fam Physician. 2000 May 1;61(9):2703-10, 2713-4. [PubMed:10821151 ]
  2. Chen C, Koch LH, Dice JE, Dempsey KK, Moskowitz AB, Barnes-Eley ML, Hubbard TW, Williams JV: A randomized, double-blind study comparing the efficacy of selenium sulfide shampoo 1% and ciclopirox shampoo 1% as adjunctive treatments for tinea capitis in children. Pediatr Dermatol. 2010 Sep-Oct;27(5):459-62. doi: 10.1111/j.1525-1470.2010.01093.x. Epub 2010 Aug 24. [PubMed:20735804 ]