MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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caffeine

	Properties	Image
MNX_ID	MNXM680
reference	chebi:27732
formula	C₈H₁₀N₄O₂
global charge	0
mol weight	194.194
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)C(=O)N2C

MNX internals

InChI (mnx)	InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES (mnx)	[CH3:1][N:10]1[CH:4]=[N:9][C:6]2=[C:5]1[C:7](=[O:13])[N:12]([CH3:3])[C:8](=[O:14])[N:11]2[CH3:2]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	31
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3296390 reactomeM:R-ALL-3296390 reactome:R-ALL-40727 reactomeM:R-ALL-40727 CHEBI:27732 chebi:27732 RYYVLZVUVIJVGH-UHFFFAOYSA-N	caffeine 1,3,7-Trimethylxanthine 1,3,7-trimethyl-2,6-dioxopurine 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3,7-trimethylpurine-2,6-dione 1,3,7-trimethylxanthine 1-methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 7-methyltheophylline CAFFEINE Caffeine Coffein Koffein Thein anhydrous caffeine cafeina cafeine guaranine mateina methyltheobromine teina theine
envipath:...7bc90b829e1c envipathM:...7bc90b829e1c RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine
kegg.drug:D00528 keggD:D00528 RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine (USP) Anhydrous caffeine (JP18) Anhydrous caffeine (TN) Respia (TN)
CHEBI:231574 chebi:231574 RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine-D3 3,7-dimethyl-1-(trideuteriomethyl)purine-2,6-dione
hmdb:HMDB0001847 RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine 1,3,7-Trimethyl-2,6-dioxopurine 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3,7-Trimethylpurine-2,6-dione 1,3,7-Trimethylxanthine 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1-Methyl-theobromine 1-Methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione 7-Methyl theophylline 7-Methyltheophylline Anhydrous caffeine Anhydrous caffeine (JP15) Berlin-chemie brand OF caffeine Bristol-myers squibb brand OF caffeine Cafeina Cafeine Caffedrine Coffein Coffeinum N Coffeinum purrum Dexitac Durvitan GlaxoSmithKline brand OF caffeine Guaranine Hycomine Koffein Lanorinal Mateina Merck dura brand OF caffeine Methyltheobromide Methyltheobromine Methylxanthine theophylline Monohydrate caffeine No doz Passauer brand OF caffeine Percoffedrinol N Percutafeine Pierre fabre brand OF caffeine Propoxyphene Quick pep Quick-pep QuickPep Republic drug brand OF caffeine Respia Seid brand OF caffeine Teina Thein Theine Thompson brand 1 OF caffeine Thompson brand 2 OF caffeine Vivarin caffeine
sabiork.compound:9586 sabiorkM:9586 kegg.compound:C07481 keggC:C07481 RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine 1,3,7-Trimethylxanthine
seed.compound:cpd04654 seedM:cpd04654 RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine 1,3,7-Trimethylxanthine 1,3,7-trimethylxanthine caffeine
vmhM:cfn vmhmetabolite:cfn RYYVLZVUVIJVGH-UHFFFAOYSA-N	Caffeine 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CHEBI:178066 chebi:178066 RYYVLZVUVIJVGH-UHFFFAOYSA-N	caffeine-(trimethyl-(13)C3) (13)C3-caffeine 1,3,7-tri((13)C)methylxanthine 1,3,7-tris[((13)C)methyl]-3,7-dihydro-1H-purine-2,6-dione 3,7-tri((13)C)methyl-1H-purine-2,6(3H,7H)-dione caffeine (trimethyl-(13)C3) caffeine-(13)C3 caffeine-trimethyl-(13)C3 methyltheobromine-(13)C3
CHEBI:177330 chebi:177330 RYYVLZVUVIJVGH-UHFFFAOYSA-N	caffeine-d9 1,3,7-tris(trideuteriomethyl)purine-2,6-dione 1,3,7-tris[((2)H3)methyl]-3,7-dihydro-1H-purine-2,6-dione caffeine-(trimethyl-d9) caffeine-[d9] d9-caffeine
metacyc.compound:1-3-7-TRIMETHYLXANTHINE metacycM:1-3-7-TRIMETHYLXANTHINE RYYVLZVUVIJVGH-UHFFFAOYSA-N	caffeine 1,3,7-trimethylxanthine
envipath:...d4bfae51c148 envipathM:...d4bfae51c148 RYYVLZVUVIJVGH-UHFFFAOYSA-N	compound 0062097
hmdb:HMDB01847 chebi:22982 chebi:3295 chebi:41472 keggC:M_C07481 keggD:M_D00528 seedM:M_cpd04654 vmhM:M_cfn	secondary/obsolete/fantasy identifier