Showing Compound Card for 2Fe-2S (CDB005318)

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Record Information
Version1.0
Created at2020-04-17 19:31:11 UTC
Updated at2020-11-18 16:39:43 UTC
CannabisDB IDCDB005318
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2Fe-2S
Description2Fe-2S belongs to the class of inorganic compounds known as transition 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 is a transition metal. 2Fe-2S is a weakly acidic compound (based on its pKa). In humans, 2fe-2S is involved in lps and citrate signaling and inflammation. 2Fe-2S is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(λ²-iron(2+) ion) disulphane tetrasulphanideGenerator
Chemical FormulaFe2H8S6
Average Molecular Weight312.11
Monoisotopic Molecular Weight311.7649
IUPAC Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
Traditional Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
CAS Registry NumberNot Available
SMILES
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]
InChI Identifier
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4
InChI KeyMZMMVZPHZTYDNI-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition 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 is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal organides
Sub ClassTransition metal sulfides
Direct ParentTransition metal sulfides
Alternative Parents
Substituents
  • Transition metal sulfide
  • Inorganic hydride
  • Inorganic sulfide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.77ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2Fe-2S, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0229000000-2a39383ba0fbf6495ef3Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-e1dfd6148b5a05ccd1792016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-e1dfd6148b5a05ccd1792016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0009000000-e1dfd6148b5a05ccd1792016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-f4fc756d8f0417789dfb2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-f4fc756d8f0417789dfb2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-f4fc756d8f0417789dfb2016-09-14View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061344
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available