Theobromine
precursor
Showing entry for Theobromine
Identification
- PhytoHub ID
- PHUB000790
- Name
- Theobromine
- Systematic Name
- Not Available
- Synonyms
- 3,7-Dimethylxanthine
- CAS Number
- 83-67-0
- Average Mass
- 180.167
- Monoisotopic Mass
- 180.064725514
- Chemical Formula
- C7H8N4O2
- IUPAC Name
- thesal
- InChI Key
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- InChI Identifier
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)
- SMILES
CN1C=NC2=C1C(O)=NC(=O)N2C
- Structure
Structure for Theobromine
Calculated Properties
- Solubility (ALOGPS)
- 7.76e+00 g/l
- LogS (ALOGPS)
- -1.37
- LogP (ALOGPS)
- -0.78
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 70.72
- Refractivity
- 45.2562
- Polarizability
- 16.875318477610563
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.9048380306251691
- pKa (strongest acidic)
- 6.785128186495819
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5429
- ChEBI
- 28946
- Chemistry Dashboard
- DTXSID9026132
- KNApSAcK
- C00001509
- MetaboLights
- MTBLC28946
- FooDB (Compounds)
- FDB000455
Taxonomy as Precursor
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Purine and pyrimidine alkaloids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| BML01074 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML01082 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML82245 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| CO000476 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| CO000477 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| CO000478 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| CO000479 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| CO000480 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| JP002808 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO004122 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO004123 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO004124 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO004125 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO004126 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Arabica coffee | Coffee and coffee products | Publications | Show | |
| Cocoa bean | Cocoa and cocoa products | Publications | Show | |
| Guarana | Beverages, Non-alcoholic | Publications | Show | |
| Mate | Beverages, Non-alcoholic | Publications | Show | |
| Roasted coffee | Coffee and coffee products | Publications | Show | |
| Tea | Teas and herbal teas | Publications | Show |
Food Sources of its Precursor(s)
No food source information available of its precursor(s)
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available