1.02010-04-08 22:11:46 UTC2019-11-26 03:11:26 UTCFDB0153181,3,9-Trimethyluric acidPresent in roasted coffee beans and instant coffee, but not green coffee beans. 1,3,9-Trimethyluric acid is found in coffee and coffee products.1,3,9-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione1,3,9-Trimethyluric acid7,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6,8(3H)-trione8-OxocaffeineC8H10N4O3210.19210.0752902067464-93-9CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=OInChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)CWENCZHQIWXCCA-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.XanthinesOrganic compoundsOrganoheterocyclic compoundsImidazopyrimidinesPurines and purine derivativesAromatic heteropolycyclic compounds6-oxopurinesAlkaloids and derivativesAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesLactamsN-substituted imidazolesOrganic oxidesOrganonitrogen compoundsOrganooxygen compoundsOrganopnictogen compoundsPyrimidonesUreasVinylogous amides6-oxopurineAlkaloid or derivativesAromatic heteropolycyclic compoundAzacycleAzoleHeteroaromatic compoundHydrocarbon derivativeImidazoleLactamN-substituted imidazoleOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPurinonePyrimidinePyrimidoneUreaVinylogous amideXanthinemelting_pointMp 335° dec.average_mass210.19mono_mass210.075290206smilesCN1C(=O)NC2=C1N(C)C(=O)N(C)C2=OformulaC8H10N4O3inchiInChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)inchikeyCWENCZHQIWXCCA-UHFFFAOYSA-NSpecdb::CMs25386Specdb::CMs133178Specdb::CMs140912Specdb::MsIr7261Specdb::MsIr7262Specdb::MsIr7263Specdb::NmrOneD136190Specdb::NmrOneD136191Specdb::NmrOneD136192Specdb::NmrOneD136193Specdb::NmrOneD136194Specdb::NmrOneD136195Specdb::NmrOneD136196Specdb::NmrOneD136197Specdb::NmrOneD136198Specdb::NmrOneD136199Specdb::NmrOneD136200Specdb::NmrOneD136201Specdb::NmrOneD136202Specdb::NmrOneD136203Specdb::NmrOneD136204Specdb::NmrOneD136205Specdb::NmrOneD136206Specdb::NmrOneD136207Specdb::NmrOneD136208Specdb::NmrOneD136209Specdb::MsMs137310Specdb::MsMs137311Specdb::MsMs137312Specdb::MsMs2513348Specdb::MsMs2513349Specdb::MsMs2513350Specdb::MsMs77232Specdb::MsMs77233Specdb::MsMs77234Specdb::MsMs2421696Specdb::MsMs2421697Specdb::MsMs2421698HMDB36431#<Reference:0x0000555675b1e218>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390