Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:22:15 UTC
Update Date2023-02-21 17:27:13 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 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-2,5-dimethyl-5H-cyclopentapyrazine is a burnt, earthy, and nutty tasting compound. 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine has been detected, but not quantified in, several different foods, such as breakfast cereal, coffee and coffee products, nuts, cocoa beans (Theobroma cacao), and arabica coffees (Coffea arabica). This could make 6,7-dihydro-2,5-dimethyl-5H-cyclopentapyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine.
Structure
Thumb
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
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point110.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point222.08 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility719 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.794 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019484
KNApSAcK IDC00054445
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1595401
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.. .