Natural Products Atlas

Compounds

ID	Spectrum Quality	Annotated Name
CCMSLIB00000085276	Gold	MLS001055341-01!CAFFEINE58-08-2
CCMSLIB00000577942	Gold	CAFFEINE
CCMSLIB00000579536	Gold	0190_Caffeine
CCMSLIB00000214465	Bronze	Massbank:FIO00569&Caffeine
CCMSLIB00000078857	Bronze	Caffeine
CCMSLIB00003142435	Bronze	Caffeine
CCMSLIB00004679245	Bronze	Caffeine-d3
CCMSLIB00004681492	Bronze	caffeine
CCMSLIB00005435812	Bronze	Caffeine
CCMSLIB00000204997	Bronze	Massbank:BML00696&Caffeine
CCMSLIB00000205005	Bronze	Massbank:BML00705&Caffeine
CCMSLIB00000205013	Bronze	Massbank:BML00714&Caffeine
CCMSLIB00000208274	Bronze	Massbank:EA030301&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208275	Bronze	Massbank:EA030302&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208276	Bronze	Massbank:EA030303&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208277	Bronze	Massbank:EA030304&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208278	Bronze	Massbank:EA030305&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208279	Bronze	Massbank:EA030306&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208280	Bronze	Massbank:EA030307&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208281	Bronze	Massbank:EA030308&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208282	Bronze	Massbank:EA030309&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208283	Bronze	Massbank:EA030310&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208284	Bronze	Massbank:EA030311&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208285	Bronze	Massbank:EA030312&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208286	Bronze	Massbank:EA030313&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000208287	Bronze	Massbank:EA030314&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000214463	Bronze	Massbank:FIO00568&Caffeine
CCMSLIB00000214467	Bronze	Massbank:FIO00570&Caffeine
CCMSLIB00000214469	Bronze	Massbank:FIO00571&Caffeine
CCMSLIB00000214472	Bronze	Massbank:FIO00572&Caffeine
CCMSLIB00000215953	Bronze	Massbank:FIO00568&Caffeine
CCMSLIB00000215954	Bronze	Massbank:FIO00569&Caffeine
CCMSLIB00000215956	Bronze	Massbank:FIO00570&Caffeine
CCMSLIB00000215958	Bronze	Massbank:FIO00571&Caffeine
CCMSLIB00000215961	Bronze	Massbank:FIO00572&Caffeine
CCMSLIB00000217569	Bronze	Massbank:KO002537&Caffeine
CCMSLIB00000217571	Bronze	Massbank:KO002538&Caffeine
CCMSLIB00000217573	Bronze	Massbank:KO002539&Caffeine
CCMSLIB00000217575	Bronze	Massbank:KO002540&Caffeine
CCMSLIB00000217577	Bronze	Massbank:KO002541&Caffeine
CCMSLIB00000221486	Bronze	Massbank:MT000087&Caffeine
CCMSLIB00000222176	Bronze	Massbank:PB003781&Caffeine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000222178	Bronze	Massbank:PB003782&Caffeine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000222180	Bronze	Massbank:PB003783&Caffeine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000222857	Bronze	Massbank:PR100025&Caffeine\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000222858	Bronze	Massbank:PR100026&Caffeine\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000223680	Bronze	Massbank:UF408901&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000223681	Bronze	Massbank:UF408902&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000223682	Bronze	Massbank:UF408903&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000223683	Bronze	Massbank:UF408904&Caffeine\|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000579199	Bronze	MassbankEU:UA005001&Caffeine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000579200	Bronze	MassbankEU:UA005003&Caffeine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000841970	Bronze	MassbankEU:SM866601&Caffeine
CCMSLIB00004684553	Bronze	Caffeine
CCMSLIB00004684931	Bronze	Caffeine
CCMSLIB00004684932	Bronze	Caffeine
CCMSLIB00004684933	Bronze	Caffeine
CCMSLIB00004691514	Bronze	Caffeine
CCMSLIB00004691515	Bronze	Caffeine
CCMSLIB00004691516	Bronze	Caffeine
CCMSLIB00004691517	Bronze	Caffeine
CCMSLIB00004691518	Bronze	Caffeine
CCMSLIB00004691519	Bronze	Caffeine
CCMSLIB00004692144	Bronze	Caffeine
CCMSLIB00004692145	Bronze	Caffeine
CCMSLIB00004692146	Bronze	Caffeine
CCMSLIB00004692147	Bronze	Caffeine
CCMSLIB00004692148	Bronze	Caffeine
CCMSLIB00004692149	Bronze	Caffeine
CCMSLIB00004693986	Bronze	CAFFEINE
CCMSLIB00004693987	Bronze	CAFFEINE
CCMSLIB00004693988	Bronze	CAFFEINE
CCMSLIB00000212517	Bronze	ReSpect:PS004501&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000212519	Bronze	ReSpect:PS004502&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000212521	Bronze	ReSpect:PS004503&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000212523	Bronze	ReSpect:PS004504&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000212524	Bronze	ReSpect:PS004505&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000212526	Bronze	ReSpect:PS004506&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine
CCMSLIB00000220752	Bronze	ReSpect:PT100450&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000220754	Bronze	ReSpect:PT100453&Caffeine,Anhydrous\|1,3,7-Trimethylxanthine\|1,3,7-Trimethyl-2,6-dioxopurine\|Methyltheobromine\|Guaranine\|1,3,7-trimethylpurine-2,6-dione
CCMSLIB00000425808	Bronze	HMDB:HMDB01847-1704&Caffeine
CCMSLIB00000426424	Bronze	HMDB:HMDB01847-1703&Caffeine
CCMSLIB00000426465	Bronze	HMDB:HMDB01847-1702&Caffeine
CCMSLIB00000845166	Gold	1!CCMSLIB00005464484

COMPOUND NPA007904

STRUCTURE

EXPORT OPTIONS	PNG JSON SDF
PROJECT MOLECULE TO GLOBAL VIEW	See Global

EXTERNAL LINKS

PROPERTIES

NPAID	NPA007904
CLUSTER ID	3518
NODE ID	2645
NAME	Caffeine
FORMULA	C8H10N4O2
MOLECULAR WEIGHT (Da)	194.194
ACCURATE MASS (Da)	194.0804
ORIGIN ORGANISM TYPE	Fungus
ORIGIN GENUS	Claviceps
ORIGIN SPECIES	sorghicola
InChIKey	RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES	CN1C=NC2=C1C(=O)N(C(=O)N2C)C

ORIGINAL ISOLATION REFERENCE

CITATION	Bogo, Amauri; Mantle, Peter G. Caffeine: Also a fungal metabolite Phytochemistry 2000 54 (8) 937-939.
DOI	10.1016/s0031-9422(00)00169-2	PMID	-

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Eukarya	-	2759
Kingdom	Fungi	MycoBank	4751
Phylum	Ascomycota	MycoBank	4890
Class	Sordariomycetes	MycoBank	147550
Order	Hypocreales	MycoBank	5125
Family	Clavicipitaceae	MycoBank	34397
Genus	Claviceps	MycoBank	5110

CLASSYFIRE

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DESCRIPTION	[[ getValue('description') ]]
KINGDOM	[[ getValue('kingdom') ]]
SUPER CLASS	[[ getValue('superclass') ]]
CLASS	[[ getValue('class') ]]
SUB CLASS	[[ getValue('subclass') ]]
MOLECULAR FRAMEWORK	[[ getValue('molecular_framework') ]]

NP CLASSIFIER

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SUPER CLASS	[[ getValue('superclass_results') ]]
CLASS	[[ getValue('class_results') ]]
PATHWAY	[[ getValue('pathway_results') ]]
IS GLYCOSIDE?	[[ getValue('isglycoside') ]]

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Compounds

COMPOUND NPA007904

STRUCTURE

PROPERTIES

ORIGINAL ISOLATION REFERENCE

ORIGINAL ISOLATION TAXONOMY

CLASSYFIRE

NP CLASSIFIER