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Record Information
Version4.0
Creation Date2012-09-11 17:53:56 UTC
Update Date2017-09-22 04:47:59 UTC
HMDB IDHMDB0033136
Secondary Accession Numbers
  • HMDB33136
StatusDetected but not Quantified
Metabolite Identification
Common Name2-Amino-4-hydroxy-6-pteridinecarboxylic acid
Description2-Amino-4-hydroxy-6-pteridinecarboxylic acid is found in fishes. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid is isolated from various biol. sources including fish and soybeans.
Structure
Thumb
Synonyms
ValueSource
2-amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acidHMDB
2-amino-1,4-dihydro-4-Oxopteridine-6-carboxylic acidHMDB
2-amino-4(3H)-Pteridinone-6-carboxylic acidHMDB
2-amino-4-Hydroxypteridine-6-carboxylic acidHMDB
2-amino-4-Hydroxypteridine-6-carboxylicacidHMDB
2-amino-4-oxo-3,4-dihydro-6-Pteridinecarboxylic acidHMDB
HHSHMDB
Pterin-6-carboxylic acidHMDB
Pterine-6-carboxylic acidHMDB
Ranachrome 5HMDB
Chemical FormulaC7H5N5O3
Average Molecular Weight207.1463
Monoisotopic Molecular Weight207.039239051
IUPAC Name2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
Traditional Name2-amino-4-oxo-3H-pteridine-6-carboxylic acid
CAS Registry Number948-60-7
SMILES
NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O
InChI Identifier
InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)
InChI KeyQABAUCFGPWONOG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPteridines and derivatives
Direct ParentPterin carboxylates
Alternative Parents
Substituents
  • Pterin-6-carboxylate
  • Pyrazine carboxylic acid
  • Pyrazine carboxylic acid or derivatives
  • Hydroxypyrimidine
  • Pyrimidine
  • Pyrazine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point360 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.45 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.91ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.56 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.7 m3·mol-1ChemAxon
Polarizability17.78 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0980000000-b3f5864ba11d3311461aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-0920000000-e3fa4c4cac02e924df9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-1900000000-fd438b3ccb48b7d6a3caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0590000000-24af2fda53c2bbf01addView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08g0-1930000000-3e2f8348c2ca92ce8d2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-968da7fac93560009529View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB011137
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB0033136
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .