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

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

Taxonomy as Precursor

Family
N-containing compounds
Class
Alkaloids
Sub-class
Purine and pyrimidine alkaloids

Spectra

Record IDSourceDescriptionView
BML01074MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01082MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML82245MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CO000476MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
CO000477MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
CO000478MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
CO000479MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
CO000480MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP002808MassBankEI-B Spectrum - -, [M]+*View Spectra
KO004122MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO004123MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO004124MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO004125MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO004126MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra

Food Sources

NameGroup
Arabica coffeeCoffee and coffee products PublicationsShow
Cocoa beanCocoa and cocoa products PublicationsShow
GuaranaBeverages, Non-alcoholic PublicationsShow
MateBeverages, Non-alcoholic PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
TeaTeas and herbal teas PublicationsShow

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

Back