Showing metabocard for Molybdenum cofactor (sulfide) (BMDB0012261)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:11 UTC
Update Date2020-04-22 15:49:22 UTC
BMDB IDBMDB0012261
Secondary Accession Numbers
  • BMDB12261
Metabolite Identification
Common NameMolybdenum cofactor (sulfide)
DescriptionMolybdenum cofactor (sulfide) belongs to the class of organic compounds known as pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety. Molybdenum cofactor (sulfide) is a moderately basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Molybdenum cofactor (sulphide)Generator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olic acid hydric acid sulfaneGenerator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulphaneGenerator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olic acid hydric acid sulphaneGenerator
Chemical FormulaC10H16MoN5O7PS3
Average Molecular Weight541.37
Monoisotopic Molecular Weight542.900353
IUPAC Namemolybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulfane
Traditional Namemolybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulfane
CAS Registry NumberNot Available
SMILES
O.S.[Mo++].OP([O-])(=O)OCC1OC2NC3=C(NC2C(S)=C1S)C([O-])=NC(=N)N3
InChI Identifier
InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2
InChI KeyDGWROKACVVSIEY-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPyranopterins and derivatives
Alternative Parents
Substituents
  • Pyranopterin
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyran
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Alkylthiol
  • Oxacycle
  • Secondary amine
  • Thioenol
  • Azacycle
  • Organic transition metal salt
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Organic salt
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.86ALOGPS
logP-1.9ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)2.91ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area174.18 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity119.21 m³·mol⁻¹ChemAxon
Polarizability34.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012261
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 Compound131750706
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available