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Showing Compound 6-hydroxymethyl-7,8-dihydropterin (FDB030597)

Record Information
Version1.0
Creation date2015-05-07 19:35:30 UTC
Update date2019-11-26 03:21:49 UTC
Primary IDFDB030597
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-hydroxymethyl-7,8-dihydropterin
Description2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol, also known as hmdp cpd, belongs to pterins and derivatives class of compounds. Those 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. 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol can be found in a number of food items such as cardoon, sunburst squash (pattypan squash), climbing bean, and fenugreek, which makes 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol a potential biomarker for the consumption of these food products. 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol exists in E.coli (prokaryote) and yeast (eukaryote).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.47 g/LALOGPS
logP-1.7ALOGPS
logP-1.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.62ChemAxon
pKa (Strongest Basic)0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.86 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9N5O2
IUPAC name2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one
InChI IdentifierInChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
InChI KeyCQQNNQTXUGLUEV-UHFFFAOYSA-N
Isomeric SMILESNC1=NC2=C(N=C(CO)CN2)C(=O)N1
Average Molecular Weight195.1787
Monoisotopic Molecular Weight195.075624557
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
  • Secondary aliphatic/aromatic amine
  • Hydroxypyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-hydroxymethyl-7,8-dihydropterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02t9-1900000000-5cfea5c037994f006216Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-9f8713d042cc448282c02015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-443afedc044efb6836ef2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-2900000000-143274abf0f8afadfb002015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-7d20bbe8055a463789f92015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-1900000000-56b39cb20c728828c72a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-32e7a15f26d685ec66bc2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e6264bd1af5f7597a2c42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-2046c8dbdea1405f54d12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-4900000000-8df0786ac08c282820b02021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-d9a36ecaf7ce4795a1132021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-695ce544726c989be8762021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-441d6e22f231bf6316452021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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