Identification

PhytoHub ID
PHUB000790
Name
Theobromine
Synonyms
  • 3,7-Dimethylxanthine
CAS Number
83-67-0
Average Mass
180.164
Monoisotopic Mass
180.06472552
Chemical Formula
C7H8N4O2
IUPAC Name
theobromine
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)
9.74e+00 g/l
LogS (ALOGPS)
-1.27
LogP (ALOGPS)
-0.46
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
67.23
Refractivity
44.9345
Polarizability
16.84759944556188
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.9071824149877291
pKa (strongest acidic)
9.28030481882757
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Taxonomy

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

Metabolism

No metabolism information available

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