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Details of Theobromine (1TMS)

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Role Analyte
nameTheobromine (1TMS)
MPIMP IDA200014
isotopomerambient
formulaC10H16N4O2Si
molecular mass252.346
monoisotopic mass252.10425
InChIInChI=1S/C10H16N4O2Si/c1-12-6-11-8-7(12)9(15)14(17(3,4)5)10(16)13(8)2/h6H,1-5H3
InChIKeyDKNMLAFYPQOUED-UHFFFAOYSA-N
substructure TMS1
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)2,009.64
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%27a01e49b2-4248-4c6f-867c-de3fd1224e2e%27)

Synonyms of Theobromine (1TMS)

propertyvalue
ChemSpider ID536281
PubChem CID617074
synonymB001066
synonymTheobromine (1TMS)
4 synonym(s)

Metabolite mapped to Theobromine (1TMS)

metabolitestereoisomerisotopomer
Theobromine  ambient
1 metabolite(s)

Reference spectra of Theobromine (1TMS)

replicaentry datedetectionmethodspecies
17/19/2007 11:16:30 AM MDN35Reference Substance
27/19/2007 11:16:30 AM VAR5Reference Substance
2 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 8/11/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users Hummel J.
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