Showing metabocard for Pterin (BMDB0000802)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 22:36:48 UTC
Update Date2020-05-11 20:21:39 UTC
BMDB IDBMDB0000802
Secondary Accession Numbers
  • BMDB00802
Metabolite Identification
Common NamePterin
DescriptionPterin, also known as 4-oxopterin or pteridoxamine, 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. Pterin exists in all living organisms, ranging from bacteria to humans. In cattle, pterin is involved in the metabolic pathway called the caffeine metabolism pathway. Based on a literature review a significant number of articles have been published on Pterin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-4-hydroxypteridineChEBI
2-Amino-4-oxopteridineKegg
2-Amino-1H-pteridin-4-oneHMDB
2-Amino-3H-pteridin-4-oneHMDB
2-Amino-4(1H)-pteridinoneHMDB
2-Amino-4(3H)-pteridinoneHMDB
2-Amino-4-pteridinolHMDB
2-Amino-4-pteridoneHMDB
2-Amino-quinonoid dihydropterinHMDB
2-Aminopteridin-4-oneHMDB
4-oxo-2-AminopteridineHMDB
4-OxopterinHMDB
PteridoxamineHMDB
PterineHMDB
2-Amino-4-hydroxyaminopteridineHMDB
AHAPTHMDB
Chemical FormulaC6H5N5O
Average Molecular Weight163.1368
Monoisotopic Molecular Weight163.049409807
IUPAC Name2-amino-3,4-dihydropteridin-4-one
Traditional Name2-amino-4-oxopteridine
CAS Registry Number2236-60-4
SMILES
NC1=NC2=NC=CN=C2C(=O)N1
InChI Identifier
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
InChI KeyHNXQXTQTPAJEJL-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.175 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.86ALOGPS
logP-0.96ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability14.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Epidermis
  • Fibroblasts
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
EpidermisExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
FibroblastsExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000802
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005613
KNApSAcK IDC00003101
Chemspider ID65806
KEGG Compound IDC00715
BioCyc ID2-AMINO-4-HYDROXYPTERIDINE
BiGG IDNot Available
Wikipedia LinkPterin
METLIN ID5766
PubChem Compound73000
PDB IDNot Available
ChEBI ID18265
References
Synthesis ReferenceTaylor, Edward C.; Kobylecki, Ryszard. Pteridines. 43. A facile synthesis of 6-chloropterin and 2,4-diamino-6-chloropteridine. Journal of Organic Chemistry (1978), 43(4), 680-3.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Methionine synthase
General function:
Amino acid transport and metabolism
Specific function:
Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:
MTR
Uniprot ID:
Q4JIJ3
Molecular weight:
140478.0