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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:22:15 UTC
Update Date2019-01-11 19:57:55 UTC
HMDB IDHMDB0039831
Secondary Accession Numbers
  • HMDB39831
Metabolite Identification
Common Name6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine
Description6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine is found in animal foods. 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine is a maillard product. 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine is present in roasted Earth almond (Cyperus esculentus), fermented wild rice (Zizania aquatica), cooked pork, cooked beef, roasted filberts, coffee and cocoa butter.
Structure
Data?1547236675
Synonyms
ValueSource
2,5-Dimethyl-6,7-dihydro-(5H)-cyclopentapyrazineHMDB
2,5-Dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazineHMDB
Chemical FormulaC9H12N2
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.100048394
IUPAC Name2,5-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
Traditional Name2,5-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine
CAS Registry Number38917-61-2
SMILES
CC1CCC2=C1N=CC(C)=N2
InChI Identifier
InChI=1S/C9H12N2/c1-6-3-4-8-9(6)10-5-7(2)11-8/h5-6H,3-4H2,1-2H3
InChI KeyCTFGVWCFSGCLHZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazines. These 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

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 Solubility11.5 g/LALOGPS
logP1.83ALOGPS
logP0.97ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)1.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.94 m³·mol⁻¹ChemAxon
Polarizability17.07 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-2900000000-c1e83c8d2e97432002a8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b4c5580d24ab87d771faJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-481f96962d72558f84b3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcr-9600000000-c34ab3e7e7465bfd9d37JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-276f718afdf772401b48JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a469551d404672368100JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4900000000-55ff7fded4e49a96f936JSpectraViewer | MoNA
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
FoodDB IDFDB019484
KNApSAcK IDNot Available
Chemspider ID462010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound530404
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.. .