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Details of Theobromine

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Role Metabolite
MPIMP IDM001034
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
class 
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Metabolite(guid%27cec63cca-3b4b-4f4f-92c1-1789df3c880a%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    

Derivatives of Theobromine

Reference substances of Theobromine

reference substancesuppliersupplier codelot
TheobromineSigmaT4500094K2500
1 reference substance(s)

Isotopomers and stereoisomers of Theobromine

Quantitative Theobromine Profile Data

Each graph visualises metabolite concentrations across a single metabolite profiling experiment. Each box plot represents relative (normalised) metabolite concentrations for single replica groups in the specific metabolite profiling experiment.
NameOrganismFactorHeatmapBox plotVarianceAnova F score
no metabolite profile(s) found.

Qualitative Theobromine Profile Data

species
no qualitative metabolite profile data available!
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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service last updated 31/08/2021 © 2008-2014 Golm Metabolome Database - All rights reserved
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