Theobromine

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Systematic / IUPAC Name: 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione

ID: Reference676

Other Names: 3,7-Dimethylxanthine;
Xanthine, 3,7-dimethyl-;
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-;
3,7-Dimethylpurine-2,6-dione;
2,6-Dihydroxy-3,7-dimethylpurine ; more

Formula: C7H8N4O2

Class: Endogenous Metabolites

Spectral Data

Theobromine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 334
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; APCI
Analyzers FT
Last Modification 2/19/2015 12:51:00 PM
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Identificators

InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChI Key YAPQBXQYLJRXSA-UHFFFAOYSA-N
Canonical SMILES CN1C=NC2=C1C(=O)NC(=O)N2C
CAS 83670
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Other Names 3,7-Dimethylxanthine;
Xanthine, 3,7-dimethyl-;
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-;
3,7-Dimethylpurine-2,6-dione;
2,6-Dihydroxy-3,7-dimethylpurine;
3,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
Diurobromine;
Teobromin;
Theosalvose;
Santheose;
Theostene;
Thesal;
Thesodate

In Other Databases

ChEBI CHEBI:28946
HMDb HMDB02825
ChemIDPlus 000083670; 006767733; 008048315; 016484858; 001010599; 017186957; XH2395000
ChemSpider 5236
ChEMBL CHEMBL1114
PubChem 5429
Wikipedia Theobromine
KEGG C07480