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Details Theobromine

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Role Reference Substance
nameTheobromine
MPIMP IDR001599
stereoisomer 
isotopomerambient
formulaC7H8N4O2
molecular mass180.164
monoisotopic mass180.06472
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N
supplierSigma
supplier codeT4500
lot094K2500
purity99
solubility 
generalharmful
amount5
amount unitG
store temperature 1RT
store temperature 2RT
store dryFalse
store under argonFalse
store in darkFalse
contributing authorKunert A, Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
date of order 
date in2005-04-01
date out 
date expired 
box number84
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/ReferenceSubstance(guid%2703a9b32d-a1e8-431b-872e-7bbe96ddf3c7%27)

Synonyms of Theobromine

propertyvalue
BRENDA25234
CAS83-67-0
ChEBI IDChEBI:28946
ChEBI ontologyhas role bronchodilator agent
ChEBI ontologyhas role vasodilator agent
ChEBI ontologyis a dimethylxanthine
ChemSpider ID5236
MetaCyc3-7-DIMETHYLXANTHINE
PubChem CID5429
PubChem SID24277679
18 synonym(s)
    of 2    

Metabolites mapped to Theobromine

Replica of Theobromine

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compound timestamp information
deposited at 4/15/2009 by Strehmel N., Max Planck Institute of Molecular Plant Physiology, Department of Molecular Plant Physiology (Prof. Willmitzer L), Am Muehlenberg 1, D-14476 Golm, Germany
last changed at 8/7/2013 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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