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Showing Compound Molybdopterin precursor Z (FDB028370)

Record Information
Version1.0
Creation date2011-09-21 01:38:43 UTC
Update date2015-07-21 06:59:23 UTC
Primary IDFDB028370
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMolybdopterin precursor Z
DescriptionMolybdopterin precursor Z is a molybdopterin precursor. All molybdenum-containing oxotransferases use molybdenum in the form of a pterin-containing cofactor. In some of these enzymes, this cofactor consists of molybdenum ligated to a phosphorylated pterin, called molybdopterin (MPT). MPT is a tricyclic pyranopterin containing a cis-dithiolene group. Together, the metal and the pterin moiety form the redox reactive molybdenum cofactor (MoCo). Conversion of precursor Z to molybdopterin requires the opening of a cyclic phosphate to produce a terminal mono-ester and the transfer of sulfur to generate the dithiolene function essential for molybdenum ligation. Molybdopterin (MPT)-synthase is the enzyme necessary for the conversion of precursor Z into molybdopterin. The large and small subunits of molybdopterin synthase are both encoded from a single gene by overlapping open reading frames. Mutations in patients with deficiencies in MoCo biosynthesis usually occur in the enzymes catalyzing the first and second steps of biosynthesis, leading to the formation of precursor Z and MPT, respectively. The second step is catalyzed by the heterotetrameric MPT synthase protein consisting of two large (MoaE) and two small (MoaD) subunits with the MoaD subunits located at opposite ends of a central MoaE dimer. Previous studies have determined that the conversion of the sulfur- and metal-free precursor Z to MPT by MPT synthase involves the transfer of sulfur atoms from a C-terminal MoaD thiocarboxylate to the C-1' and C-2' positions of precursor Z. [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility8.73 g/LALOGPS
logP-1.4ALOGPS
logP-2.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area188.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.74 m³·mol⁻¹ChemAxon
Polarizability28.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H11N5O7P
IUPAC name4-(2-amino-4-oxo-4,6,7,8-tetrahydropteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate
InChI IdentifierInChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1
InChI KeyYQGTWNYNWXGPDP-UHFFFAOYSA-M
Isomeric SMILESNC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP([O-])(=O)OCC1O
Average Molecular Weight344.1974
Monoisotopic Molecular Weight344.039609243
Classification
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminopyrimidine
  • Pyrimidone
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Imidolactam
  • Vinylogous amide
  • Heteroaromatic compound
  • Ketone
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fvi-0229000000-b65fec65f2bf3b43fb0d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9445000000-080c8450dd028dd0c3602017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9200000000-a4318c0e784cbd16a1552017-09-01View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481027
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11683
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference