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Details of Caffeine

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Role Analyte
nameCaffeine
MPIMP IDA185011
isotopomerambient
formulaC8H10N4O2
molecular mass194.191
monoisotopic mass194.08037
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
substructure TMS0
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)1,882.74
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%2707e4fb58-fd79-4175-8e3d-05bf96954522%27)

Synonyms of Caffeine

propertyvalue
BRENDA25530
CAS58-08-2
ChEBI IDChEBI:27732
ChEBI ontologyhas role central nervous system stimulant
ChEBI ontologyhas role mutagen
ChEBI ontologyhas role phosphodiesterase inhibitor
ChEBI ontologyhas role ryanodine receptor modulator
ChEBI ontologyis a trimethylxanthine
ChemSpider ID2424
MetaCyc1-3-7-TRIMETHYLXANTHINE
34 synonym(s)
    of 4    

Metabolite mapped to Caffeine

metabolitestereoisomerisotopomer
Caffeineno ambient
1 metabolite(s)

Reference spectra of Caffeine

replicaentry datedetectionmethodspecies
58/28/2012 5:51:49 PM MassBank GC 2010 Kusano 
44/12/2010 9:07:49 AM VAR5Reference Substance
78/28/2012 5:51:49 PM MassBank GC 2010 Ara 
68/28/2012 5:51:49 PM MassBank GC 2010 Tsujimoto 
11/25/2005 12:00:00 AM M[MOR] 
28/23/2005 12:00:00 AM M[FAME4090] 
88/28/2012 5:51:49 PM MassBank GC 2010 Ara 
37/19/2007 11:16:30 AM MDN35Reference Substance
8 spectrum(a)
compound timestamp information
deposited at 7/16/2007 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed at 11/26/2013 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users Strehmel N., Hummel J.
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