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Showing Compound Erythroneopterin (FDB005562)

Record Information
Version1.0
Creation date2010-04-08 22:06:44 UTC
Update date2019-11-26 03:00:37 UTC
Primary IDFDB005562
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameErythroneopterin
DescriptionNeopterin is a catabolic product of guanosine triphosphate (GTP), a purine nucleotide. Neopterin belongs to the chemical group known as pteridines. It is synthesised by macrophages upon stimulation with the cytokine interferon-gamma and is indicative of a pro-inflammatory immune status. Neopterin serves as a marker of cellular immune system activation. [Wikipedia]. Erythroneopterin is found in soy bean.
CAS Number2009-64-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
[S-(R*,s*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-oneKegg
[S-(R*,s*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-oneKegg
[S-(R*,s*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-ONKegg
6-(D-Erythro-1,2,3-trihydroxypropyl)pterinKegg
6-D-Erythro-neopterinKegg
D-Erythro-neopterinKegg
D-NeopterinKegg
6-(D-Erythro-1,2,3-Trihydroxypropyl)pterinbiospider
6-D-Erythro-Neopterinbiospider
Neopterinbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP-1.4ALOGPS
logP-2.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.99ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.95 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.11 m³·mol⁻¹ChemAxon
Polarizability23.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H11N5O4
IUPAC name2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one
InChI IdentifierInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
InChI KeyBMQYVXCPAOLZOK-XINAWCOVSA-N
Isomeric SMILESNC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1
Average Molecular Weight253.2147
Monoisotopic Molecular Weight253.081103865
Classification
Description Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentBiopterins and derivatives
Alternative Parents
Substituents
  • Biopterin
  • Aminopyrimidine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Polyol
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC05926
Pubchem Compound ID448839
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02385
HMDB IDHMDB00845
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDERYTHRO-NEOPTERIN
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 IDNeopterin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).