Compound Summary
Compound Information
theobromine
Compound Name: | theobromine |
Compound CID: | 5429 |
Synonyms: | theobromine 83-67-0 3,7-Dimethylxanthine Diurobromine Teobromin More... |
Iupac Name: | 3,7-dimethylpurine-2,6-dione |
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) |
InChIKey: | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
Canonical Smiles: | CN1C=NC2=C1C(=O)NC(=O)N2C |
Isomeric Smiles: | CN1C=NC2=C1C(=O)NC(=O)N2C |
Molecular Weight: | 180.16 |
Molecular Formula: | C7H8N4O2 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
theobromine
Molecular Weight: | 180.16 |
Molecular Formula: | C7H8N4O2 |
Hydrogen Bond Donor Count: | 1 |
Hydrogen Bond Acceptor Count: | 3 |
Rotatable Bond Count: | 0 |
Heavy Atom Count: | 13 |
Complexity: | 267 |
Synonyms
theobromine
| theobromine | theobromine |
|---|---|
theobromine |
83-67-0 |
3,7-Dimethylxanthine |
Diurobromine |
Teobromin |
Theosalvose |
Theostene |
Santheose |
Thesodate |
3,7-dimethylpurine-2,6-dione |
Thesal |
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione |
Theobromin |
Xanthine, 3,7-dimethyl- |
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione |
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- |
2,6-Dihydroxy-3,7-dimethylpurine |
SC 15090 |
FEMA No. 3591 |
UNII-OBD445WZ5P |
NSC 5039 |
2,6-Dihydroxy-3,7-dimethyl-purine |
MFCD00022830 |
BRN 0016464 |
CHEMBL1114 |
OBD445WZ5P |
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
CHEBI:28946 |
NSC5039 |
NSC-5039 |
3,7-dimethyl-1H-purine-2,6-dione |
519-41-5 |
CAS-83-67-0 |
NCGC00016023-11 |
DSSTox_CID_6132 |
3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione |
3,7-dimethyl-1,3,7-trihydropurine-2,6-dione |
DSSTox_RID_78030 |
DSSTox_GSID_26132 |
Theobromine (natural) |
7-Dimethylxanthine |
CCRIS 2350 |
HSDB 7332 |
SR-01000000069 |
EINECS 201-494-2 |
Theobromine INN:BAN:NF |
Xantheose |
paraxanthine; |
Theobromine; |
Cocoa Theobromine |
37T |
Theobromine (3,7-Dimethylxanthine) |
Prestwick_1054 |
Theobromine(20%) |
3,7-dimethylxanthin |
3,7-dimethyl xanthine |
Spectrum_000053 |
3, 7-Dimethylxanthine |
Prestwick0_000874 |
Prestwick1_000874 |
Prestwick2_000874 |
Prestwick3_000874 |
Spectrum2_000985 |
Spectrum3_000279 |
Spectrum4_000403 |
Spectrum5_001387 |
Lopac-T-4500 |
ACMC-209pt0 |
SCHEMBL3184 |
Theobromine, >=98.0% |
Lopac0_001187 |
BSPBio_000947 |
BSPBio_001758 |
KBioGR_000666 |
KBioSS_000433 |
5-26-13-00553 (Beilstein Handbook Reference) |
MLS000028407 |
ARONIS24350 |
DivK1c_000611 |
SPECTRUM1500649 |
SPBio_001049 |
SPBio_002868 |
BPBio1_001043 |
ZINC2151 |
Theobromine, analytical standard |
DTXSID9026132 |
HMS501O13 |
KBio1_000611 |
KBio2_000433 |
KBio2_003001 |
KBio2_005569 |
KBio3_001258 |
YAPQBXQYLJRXSA-UHFFFAOYSA- |
NINDS_000611 |
HMS1570P09 |
HMS1921O13 |
HMS2092G04 |
HMS2097P09 |
HMS3263N15 |
HMS3714P09 |
Pharmakon1600-01500649 |
EBD26471 |
HY-N0138 |
Theobromine 0.1 mg/ml in Methanol |
Theobromine, >=98.0% (HPLC) |
Tox21_110284 |
Tox21_300016 |
Tox21_501187 |
BBL034679 |
BDBM50014260 |
CCG-40078 |
NSC757407 |
PDSP1_001017 |
PDSP2_001001 |
s2368 |
SBB012378 |
STL419465 |
AKOS000121558 |
Tox21_110284_1 |
5-26-13-00553 (Beilstein) |
CS-7972 |
DB01412 |
LP01187 |
LS00156 |
MCULE-3914097400 |
NSC-757407 |
SDCCGMLS-0002875.P003 |
SDCCGSBI-0051154.P004 |
IDI1_000611 |
NCGC00016023-01 |
NCGC00016023-02 |
NCGC00016023-03 |
NCGC00016023-04 |
NCGC00016023-05 |
NCGC00016023-06 |
NCGC00016023-07 |
NCGC00016023-08 |
NCGC00016023-09 |
NCGC00016023-10 |
NCGC00016023-12 |
NCGC00016023-13 |
NCGC00016023-14 |
NCGC00016023-15 |
NCGC00016023-17 |
NCGC00016023-18 |
NCGC00016023-26 |
NCGC00024123-03 |
NCGC00024123-04 |
NCGC00024123-05 |
NCGC00024123-06 |
NCGC00024123-07 |
NCGC00024123-08 |
NCGC00179030-01 |
NCGC00179030-02 |
NCGC00253943-01 |
NCGC00261872-01 |
WLN: T56 BN DN FNVMVJ B1 F1 |
AC-11381 |
AC-34381 |
AS-13904 |
BC003475 |
Q815 |
SC-15090 |
SMR000058357 |
ST069337 |
SY048379 |
SBI-0051154.P003 |
1H-Purine-2, 3,7-dihydro-3,7-dimethyl- |
AB00052141 |
EU-0101187 |
FT-0660435 |
FT-0675138 |
N1573 |
T0178 |
7129-EP2269610A2 |
7129-EP2277848A1 |
7129-EP2277867A2 |
7129-EP2280003A2 |
7129-EP2284160A1 |
7129-EP2289510A1 |
7129-EP2295409A1 |
7129-EP2298772A1 |
7129-EP2301937A1 |
7129-EP2305677A1 |
7129-EP2305682A1 |
7129-EP2308839A1 |
7129-EP2308840A1 |
7129-EP2308879A1 |
7129-EP2311842A2 |
7129-EP2314590A1 |
7129-EP2314593A1 |
7129-EP2316457A1 |
7129-EP2316458A1 |
7129-EP2316825A1 |
7129-EP2316826A1 |
7129-EP2316827A1 |
7129-EP2316828A1 |
C07480 |
D71206 |
T 4500 |
59621-EP2308852A1 |
AB00052141_12 |
Q206844 |
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione # |
Q-100848 |
SR-01000000069-2 |
SR-01000000069-4 |
SR-01000000069-7 |
SR-01000000069-8 |
SR-01000000069-9 |
3,7-DIMETHYL-3,7-DIHYDRO-PURINE-2,6-DIONE |
BRD-K34888156-001-08-8 |
CEC63CCA-3B4B-4F4F-92C1-1789DF3C880A |
SR-01000000069-10 |
Z56347209 |
1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI) |
Theobromine, European Pharmacopoeia (EP) Reference Standard |
3,7-DIMETHYLXANTHINE; 3,7-DIMETHYLPURINE-2,6-DIONE |
Theobromine, Pharmaceutical Secondary Standard; Certified Reference Material |
Theobromine solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material |
Experimental Data
theobromine
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 50 | ug/mL | 17.79 | 17.64 | -0.01 | NS | N2 | 30061824 | Inactive | ||||
| Drosophila melanogaster | 0.005 | mg/mL | 1.8 | Unclear | Oregon-R | MALES | 8326745 | ||||||
| Caenorhabditis elegans | 33 | umol/L | -2 | NS | N2 | 24134630 | Inactive | ||||||
| Drosophila melanogaster | 0.5 | mg/mL | 0 | Unclear | Oregon-R | MALES | 8326745 | ||||||
| Drosophila melanogaster | 0.05 | mg/mL | 0 | Unclear | Oregon-R | MALES | 8326745 |
Experimental Data Visualization
theobromine
Statistics Data
theobromine
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | -0.01 | 2 | 2 | |
| Drosophila melanogaster | 1.8 | 1 | 3 |
Statistics Data Visualization
theobromine
