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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:38 UTC
Update Date2019-07-23 06:23:04 UTC
HMDB IDHMDB0037149
Secondary Accession Numbers
  • HMDB37149
Metabolite Identification
Common Name6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine
Description6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine, also known as 5-methyl -6,7-dihydrocyclopentapyrazine or fema 3306, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine is a moderately basic compound (based on its pKa). 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine is a baked, earthy, and nut tasting compound. Outside of the human body, 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, nuts, tea, cereals and cereal products, and potato. This could make 6,7-dihydro-5-methyl-5H-cyclopenta[b]pyrazine a potential biomarker for the consumption of these foods.
Structure
Data?1563862984
Synonyms
ValueSource
5-Methyl -6,7-dihydrocyclopentapyrazineHMDB
5-Methyl-(5H)-6,7-dihydrocyclo- pentapyrazineHMDB
5-Methyl-5H-cyclopenta[b]pyrazineHMDB
5-Methyl-6,7-dihydro-(5H)-cyclopentapyrazineHMDB
5-Methyl-6,7-dihydro-5H-cyclopenta[b]pyrazineHMDB
FEMA 3306HMDB
Chemical FormulaC8H10N2
Average Molecular Weight134.1784
Monoisotopic Molecular Weight134.08439833
IUPAC Name5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
Traditional Name5-methyl-5H,6H,7H-cyclopenta[b]pyrazine
CAS Registry Number23747-48-0
SMILES
CC1CCC2=C1N=CC=N2
InChI Identifier
InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
InChI KeyYZEFQPIMXZVPKP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility46 g/LALOGPS
logP1.27ALOGPS
logP0.84ChemAxon
logS-0.46ALOGPS
pKa (Strongest Basic)1.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.35 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05nf-6900000000-2906b3f1a60c022f3783Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-406813d8116863ccf1e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9a26cc4a02bda4731c35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9300000000-f2102f670590a6dda4cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-65295988de494826aaa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-46823726a0670447c9b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-6900000000-8a95ebe63e999ab7bf96Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016144
KNApSAcK IDNot Available
Chemspider ID29734
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32065
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .