Record Information
Version1.0
Creation date2018-04-16 12:59:33 UTC
Update date2018-04-16 15:03:19 UTC
FoodComEx IDPC001140
FoodDB RecordFDB027885
Chemical Information
Name1-Methylxanthine
Description1-methylxanthine is a major metabolite of caffeine in humans.
CAS Number6136-37-4
Structure
Thumb
Synonyms
SynonymSource
Chemical FormulaC6H6N4O2
IUPAC name1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI IdentifierInChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChI KeyMVOYJPOZRLFTCP-UHFFFAOYSA-N
Isomeric SMILESCN1C(=O)NC2=C(NC=N2)C1=O
Average Molecular Weight166.1374
Monoisotopic Molecular Weight166.049075456
Chemical Taxonomy
ClassAlkaloids
FamilyNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
coffee, tea, cola-based drinks, dietary supplements
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions-18°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Claudine ManachINRA, Human Nutrition, Research Center Auvergne-Rhône-Alpes - Theix, Clermont-Ferrand, FR, F-63122claudine.manach@inra.fr
Commercial Vendors
AKSci W7363
Toronto Research Chemicals M338575