Showing metabocard for 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin (BMDB0012143)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:33:04 UTC
Update Date2020-04-22 15:48:41 UTC
BMDB IDBMDB0012143
Secondary Accession Numbers
  • BMDB12143
Metabolite Identification
Common Name2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin
Description2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin, also known as 2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone, 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. Based on a literature review very few articles have been published on 2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypteridineChEBI
2-Amino-4-oxo-4-alpha-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterinChEBI
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterinChEBI
2-Amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinoneChEBI
2-Amino-4-oxo-4-a-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
2-Amino-4-oxo-4-α-hydroxy-6-(1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
2-Amino-4-oxo-4-a-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
2-Amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-tri-hydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
2-Amino-4-oxo-4-a-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
2-Amino-4-oxo-4-α-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterinGenerator
Chemical FormulaC9H15N5O8
Average Molecular Weight321.2441
Monoisotopic Molecular Weight321.092062481
IUPAC Name2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one
Traditional Name2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one
CAS Registry NumberNot Available
SMILES
NC1=NC2=C(N(O)C(O)(C(O)C(O)CO)C(O)N2O)C(=O)N1
InChI Identifier
InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)
InChI KeyXWORXFNMQCQKKK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Alkanolamine
  • Azacycle
  • N-organohydroxylamine
  • Polyol
  • Organic oxide
  • Alcohol
  • Primary amine
  • Primary alcohol
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • 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
logP-2.2ALOGPS
logP-4.7ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)3.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area215.57 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.2 m³·mol⁻¹ChemAxon
Polarizability27.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w4i-9684000000-6b7e25ba505d22004176View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-0002-1142907000-fc2381674ac07bfa292fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-5daadb149ed392e168a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9024000000-fd1515d6fdeed0c37aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9010000000-1dae7e98b316d4b4e919View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bu0-1091000000-036d00dad86276a9524bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9420000000-45f04098e626baba4b83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-9800000000-ae27aa2d49bde6cf0702View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-bb5a068c8c836021e5afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3309000000-336f1484703b07f7a223View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-2890000000-8abd2b1566c71f6497eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-053dfb1e66e9a1505d5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0290000000-97615aaa57b6712fd068View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-6590000000-43cfe1e05991792e18efView in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028800
KNApSAcK IDNot Available
Chemspider ID389495
KEGG Compound IDC05252
BioCyc ID2-AMINO-4-OXO-4-ALPHA-HYDROXY-
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440597
PDB IDNot Available
ChEBI ID28155
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available