Showing metabocard for Sulfide (BMDB0000598)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:33:21 UTC
Update Date2020-06-04 21:54:15 UTC
MCDB ID BMDB0000598
Secondary Accession Numbers
  • BMDB00598
Metabolite Identification
Common NameSulfide
DescriptionSulfide, also known as sulphide or S(2-), 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. Sulfide exists as a solid, possibly soluble (in water), and possibly neutral molecule. Sulfide exists in all living species, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S(2-)ChEBI
SulphideChEBI
SulfanediideHMDB
SulfurHMDB
Sulphide(2-)HMDB
SulfideChEBI
Chemical FormulaS
Average Molecular Weight32.065
Monoisotopic Molecular Weight31.97207069
IUPAC Namesulfanediide
Traditional Namesulfanediide
CAS Registry Number18496-25-8
SMILES
[S--]
InChI Identifier
InChI=1S/S/q-2
InChI KeyUCKMPCXJQFINFW-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 ParentsNot Available
Substituents
  • Other non-metal sulfide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point112 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.038ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.76 m³·mol⁻¹ChemAxon
Polarizability2.93 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-03di-1900000000-447434090a2b915c17312019-05-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-03di-1900000000-447434090a2b915c17312019-05-16View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-05710009cb2405db27bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-05710009cb2405db27bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-05710009cb2405db27bd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-1ca61b38a516c734a4db2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-1ca61b38a516c734a4db2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-1ca61b38a516c734a4db2016-08-04View Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-5373be1d46feb66d09a82019-05-16View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CS2, experimental)Not Available2019-05-16View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified9979 uM
  • Park, Y. W; Juáre...
 details
HMDB IDHMDB0000598
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022136
KNApSAcK IDNot Available
Chemspider ID27079
KEGG Compound IDC00087
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfide
METLIN IDNot Available
PubChem Compound29109
PDB IDNot Available
ChEBI ID15138
References
Synthesis ReferenceGreen, Martina; Verkoczy, Bela; Lown, Elizabeth M.; Strausz, Otto P. The reactions of sulfur atoms with propadiene and 1,2-butadiene. Canadian Journal of Chemistry (1985), 63(3), 667-75.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.