theobromine (Q206844)

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chemical compound
  • 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 3,7-dimethylxanthine
  • theobromin
  • 3,7-dimethylpurine-2,6-dione
  • diurobromine
  • 3,7-dimethyl-xanthine
  • 2,6-dihydroxy-3,7-dimethyl-purine
  • 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Language Label Description Also known as
English
theobromine
chemical compound
  • 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 3,7-dimethylxanthine
  • theobromin
  • 3,7-dimethylpurine-2,6-dione
  • diurobromine
  • 3,7-dimethyl-xanthine
  • 2,6-dihydroxy-3,7-dimethyl-purine
  • 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Statements

instance of
Q113145171 (Deleted Item)
0 references
Freebase ID
/m/07ndr
1 reference
stated in
Q15241312 (Deleted Item)
publication date
28 October 2013
CAS Registry Number
83-67-0
2 references
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
stated in
Q18907859 (Deleted Item)
retrieved
6 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=83-67-0
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
chemical formula
C₇H₈N₄O₂
1 reference
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
PubChem CID
5429
2 references
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
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)
1 reference
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
2 references
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
stated in
Q98915402 (Deleted Item)
ChEBI ID
28946
mapping relation type
Q39893449 (Deleted Item)
2 references
stated in
Q6120337 (Deleted Item)
ChEMBL ID
CHEMBL1114
language of work or name
English
title
THEOBROMINE (English)
retrieved
19 November 2016
matched by identifier from
International Chemical Identifier
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)
39914
reason for deprecated rank
Q67125514 (Deleted Item)
0 references
ChEMBL ID
CHEMBL1114
1 reference
stated in
Q6120337 (Deleted Item)
ChEMBL ID
CHEMBL1114
language of work or name
English
title
THEOBROMINE (English)
retrieved
19 November 2016
chemical structure
Theobromin - Theobromine.svg
criterion used
Q107139329 (Deleted Item)
reason for preferred rank
Q113016246 (Deleted Item)
0 references
Theobromine.svg
criterion used
Q107139420 (Deleted Item)
0 references
DrugBank ID
DB01412
1 reference
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
KEGG ID
C07480
1 reference
stated in
Q6120337 (Deleted Item)
ChEMBL ID
CHEMBL1114
language of work or name
English
title
Theobromine (English)
retrieved
19 January 2016
ChemSpider ID
5236
1 reference
stated in
Q2311683 (Deleted Item)
ChemSpider ID
5236
language of work or name
English
title
Theobromine (English)
retrieved
19 November 2016
EC number
201-494-2
1 reference
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
UNII
OBD445WZ5P
2 references
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
ATC code
C03BD01
1 reference
stated in
DrugBank
DrugBank ID
01412
language of work or name
English
title
Theobromine (English)
publication date
17 November 2015
R03DA07
1 reference
stated in
DrugBank
DrugBank ID
01412
language of work or name
English
title
Theobromine (English)
publication date
17 November 2015
MeSH descriptor ID
D013805
subject named as
Theobromine
0 references
has part
nitrogen
0 references
oxygen
0 references
carbon
0 references
NDF-RT ID
N0000147383
1 reference
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
canonical SMILES
CN1C=NC2=C1C(=O)NC(=O)N2C
1 reference
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
ECHA Substance Infocard ID
100.001.359
1 reference
stated in
Q59911453 (Deleted Item)
ECHA Substance Infocard ID
100.001.359
retrieved
27 December 2018
title
Theobromine (English)
quotation
CAS no.: 83-67-0 (English)
Reaxys registry number
16464
1 reference
stated in
Q902623 (Deleted Item)
ChEBI ID
28946
language of work or name
English
title
theobromine (English)
retrieved
19 October 2016
KNApSAcK ID
C00001509
3 references
stated in
Q902623 (Deleted Item)
ChEBI ID
28946
language of work or name
English
title
theobromine (English)
retrieved
19 October 2016
based on heuristic
Q113993940 (Deleted Item)
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
PDB structure ID
2EFJ
1 reference
stated in
Q766195 (Deleted Item)
PDB structure ID
2EFJ
language of work or name
English
title
2EFJ (English)
retrieved
19 October 2016
mass
180.065 http://www.wikidata.org/entity/Q483261
1 reference
stated in
PubChem
PubChem CID
5429
language of work or name
English
title
theobromine (English)
retrieved
19 October 2016
RxNorm ID
10437
1 reference
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
UMLS CUI
C0039763
1 reference
stated in
Q116031405 (Deleted Item)
UNII
OBD445WZ5P
language of work or name
English
title
theobromine (English)
retrieved
19 November 2016
DSSTox substance ID
DTXSID9026132
2 references
stated in
Q28061352 (Deleted Item)
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Quora topic ID
Theobromine
1 reference
stated in
Quora
melting point
351 http://www.wikidata.org/entity/Q25267
1 reference
imported from Wikimedia project
Russian Wikipedia
348 http://www.wikidata.org/entity/Q25267
1 reference
stated in
Q69644056 (Deleted Item)
Commons category
Theobromine
0 references
PDB ligand ID
37T
0 references
Encyclopædia Britannica Online ID
science/theobromine
subject named as
theobromine
0 references
Elhuyar ZTH ID
031073
0 references
subject has role
Q4008956 (Deleted Item)
1 reference
stated in
Medical Subject Headings
MeSH descriptor ID
D013805
retrieved
15 March 2018
Q927234 (Deleted Item)
1 reference
stated in
Medical Subject Headings
MeSH descriptor ID
D013805
retrieved
15 March 2018
Q742487 (Deleted Item)
0 references
SPLASH
splash10-001i-1900000000-599d34de0bc963388dc0
0 references
splash10-001i-2900000000-8a0fd0cd87c35684d19f
0 references
splash10-0910-5900000000-b590772083f824ea0fc6
0 references
splash10-014i-9400000000-c06ac99fd6e0c84d9653
0 references
splash10-014i-9100000000-3802e577174b5a4acced
0 references
splash10-001i-0900000000-b1202b5f491f2aaaf542
0 references
splash10-01qi-0900000000-d58a783853c528b7d126
0 references
splash10-01b9-8900000000-d9e4a4411ab0ed3620a0
0 references
splash10-014i-9200000000-3e4c74d70eb361d592a2
0 references
splash10-014i-9000000000-b8b687b3b9ae3c76bc63
0 references
splash10-001i-0900000000-9969958696e82ec648a8
0 references
splash10-01p9-0900000000-9b6882138a54379ed1f8
0 references
splash10-001i-0900000000-0900aca8d3306e912102
0 references
splash10-001i-0900000000-8f310d11959342061567
0 references
splash10-02a9-2900000400-2ae0058f4f5f9fc23c01
0 references
splash10-001i-1900000000-7a6ca221466a7b3d83d5
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splash10-004j-7900000000-54365e34320abc3c8f2e
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splash10-001i-0900000000-79f9d425a871d43d6a4d
0 references
splash10-001i-0900000000-af8aad4b9053c561c822
0 references
splash10-001i-0900000000-d4b30d6dd0d56e74cc6d
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splash10-014i-9400000000-a49998b45e391aeaede5
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splash10-014i-9400000000-cacbf8fb2e4ee31e9feb
0 references
splash10-001r-0900000000-27e078352713f4a80d64
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splash10-0079-7980000000-efb14ee11aad17b6b4d2
0 references
splash10-014l-9000000000-55968ca3e94ce5a05cfe
0 references
splash10-001i-9700000000-770b2dc556ada7d97cae
0 references
splash10-014i-9300000000-0d20b5fe9b93b113a29e
0 references
splash10-001i-0900000000-8d639c53ad9b2b8f508e
0 references
Gmelin number
143367
0 references
Human Metabolome Database ID
HMDB0002825
2 references
based on heuristic
Q113993940 (Deleted Item)
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP002808
0 references
MSBNK-BGC_Munich-RP012201
0 references
MSBNK-BGC_Munich-RP012202
0 references
MSBNK-BGC_Munich-RP012203
0 references
MSBNK-Keio_Univ-KO004122
0 references
MSBNK-Keio_Univ-KO004123
0 references
MSBNK-Keio_Univ-KO004124
0 references
MSBNK-Keio_Univ-KO004125
0 references
MSBNK-Keio_Univ-KO004126
0 references
MSBNK-Univ_Connecticut-CO000476
0 references
MSBNK-Univ_Connecticut-CO000477
0 references
MSBNK-Univ_Connecticut-CO000478
0 references
MSBNK-Univ_Connecticut-CO000479
0 references
MSBNK-Univ_Connecticut-CO000480
0 references
MSBNK-Washington_State_Univ-BML01074
0 references
MSBNK-Washington_State_Univ-BML01082
0 references
MSBNK-Washington_State_Univ-BML82245
0 references
MSBNK-Washington_State_Univ-BML82247
0 references
described by source
Q2041543 (Deleted Item)
statement is subject of
Q54963368 (Deleted Item)
1 reference
inferred from
Q54963368 (Deleted Item)
Q19219752 (Deleted Item)
statement is subject of
Q112808879 (Deleted Item)
0 references
MeSH concept ID
M0021284
0 references
MeSH tree code
D03.132.960.651
0 references
D03.633.100.759.758.824.651
0 references
CosIng number
80760
1 reference
stated in
Q26255597 (Deleted Item)
CosIng number
80760
retrieved
28 December 2019
title
THEOBROMINE (English)
quotation
CAS no.: 83-67-0 (English)
NSC number
5039
0 references
757407
0 references
Microsoft Academic ID
2779765676
0 references
UM-BBD compound ID
c1095
0 references
Store medisinske leksikon ID
teobromin
mapping relation type
Q39893449 (Deleted Item)
subject named as
teobromin
1 reference
stated in
Q746368 (Deleted Item)
retrieved
4 June 2020
DSSTOX compound identifier
DTXCID506132
0 references
found in taxon
cacao
12 references
stated in
Q33421269 (Deleted Item)
stated in
Q104387235 (Deleted Item)
stated in
Q104387219 (Deleted Item)
stated in
Q70591002 (Deleted Item)
stated in
Q104387228 (Deleted Item)
stated in
Q44093606 (Deleted Item)
stated in
Q104387223 (Deleted Item)
stated in
Q104387207 (Deleted Item)
stated in
Q54241473 (Deleted Item)
stated in
Q104384741 (Deleted Item)
stated in
Q44884411 (Deleted Item)
stated in
Q43766014 (Deleted Item)
Ilex argentina
1 reference
stated in
Q104387214 (Deleted Item)
Q15381882 (Deleted Item)
1 reference
stated in
Q104387214 (Deleted Item)
Ilex theezans
1 reference
stated in
Q104387214 (Deleted Item)
Q15381981 (Deleted Item)
1 reference
stated in
Q104387214 (Deleted Item)
Ilex microdonta
1 reference
stated in
Q104387214 (Deleted Item)
Q15383151 (Deleted Item)
1 reference
stated in
Q104387214 (Deleted Item)
Cola acuminata
1 reference
stated in
Q46166179 (Deleted Item)
Q15390799 (Deleted Item)
4 references
stated in
Q104387232 (Deleted Item)
stated in
Q105248240 (Deleted Item)
stated in
Q105248249 (Deleted Item)
stated in
Q84827584 (Deleted Item)
Q21004587 (Deleted Item)
1 reference
stated in
Q105228303 (Deleted Item)
pomelo
1 reference
stated in
Q105228303 (Deleted Item)
Q15354793 (Deleted Item)
1 reference
stated in
Q30889515 (Deleted Item)
Q10933100 (Deleted Item)
1 reference
stated in
Q34128283 (Deleted Item)
Camellia japonica
1 reference
stated in
Q104387232 (Deleted Item)
Camellia oleifera
1 reference
stated in
Q104387232 (Deleted Item)
Camellia sasanqua
1 reference
stated in
Q104387232 (Deleted Item)
Q21398959 (Deleted Item)
1 reference
stated in
Q104387232 (Deleted Item)
Coffea arabica
8 references
stated in
Q55890032 (Deleted Item)
stated in
Q105208193 (Deleted Item)
stated in
Q104387231 (Deleted Item)
stated in
Q105248244 (Deleted Item)
stated in
Q56627361 (Deleted Item)
stated in
Q105248247 (Deleted Item)
stated in
Q46374873 (Deleted Item)
stated in
Q115784797 (Deleted Item)
Q15430240 (Deleted Item)
1 reference
stated in
Q104387212 (Deleted Item)
Q15430383 (Deleted Item)
1 reference
stated in
Q104387212 (Deleted Item)
Q15430556 (Deleted Item)
1 reference
stated in
Q104387212 (Deleted Item)
Cola nitida
1 reference
stated in
Q48962268 (Deleted Item)
Festuca pratensis
1 reference
stated in
Q104386009 (Deleted Item)
Ilex guayusa
1 reference
stated in
Q29305009 (Deleted Item)
guarana
4 references
stated in
Q104387216 (Deleted Item)
stated in
Q56627210 (Deleted Item)
stated in
Q104838292 (Deleted Item)
stated in
Q55878578 (Deleted Item)
Pseudomonas putida
1 reference
stated in
Q105208195 (Deleted Item)
Q15385060 (Deleted Item)
1 reference
stated in
Q104387228 (Deleted Item)
Theobroma speciosum
1 reference
stated in
Q104387219 (Deleted Item)
Camellia
1 reference
stated in
Q104850379 (Deleted Item)
Herrania mariae
1 reference
stated in
Q104387219 (Deleted Item)
Citrus × paradisi
1 reference
stated in
Q105228303 (Deleted Item)
yerba mate
10 references
stated in
Q104387214 (Deleted Item)
stated in
Q73468215 (Deleted Item)
stated in
Q104387226 (Deleted Item)
stated in
Q104387232 (Deleted Item)
stated in
Q34191782 (Deleted Item)
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Q73159689 (Deleted Item)
stated in
Q44106793 (Deleted Item)
stated in
Q104850116 (Deleted Item)
stated in
Q105185813 (Deleted Item)
stated in
Q83407338 (Deleted Item)
Theobroma grandiflorum
2 references
stated in
Q104387219 (Deleted Item)
stated in
Q104387228 (Deleted Item)
Camellia ptilophylla
1 reference
stated in
Q105248258 (Deleted Item)
Ilex perado
1 reference
stated in
Q105345484 (Deleted Item)
Camellia taliensis
4 references
stated in
Q84827584 (Deleted Item)
stated in
Q104387232 (Deleted Item)
stated in
Q105248240 (Deleted Item)
stated in
Q105248249 (Deleted Item)
Festuca ovina
1 reference
stated in
Q104386009 (Deleted Item)
Camellia sinensis
15 references
stated in
Q104973914 (Deleted Item)
stated in
Q105248247 (Deleted Item)
stated in
Q104375601 (Deleted Item)
stated in
Q104387207 (Deleted Item)
stated in
Q104386423 (Deleted Item)
stated in
Q104386443 (Deleted Item)
stated in
Q104387232 (Deleted Item)
stated in
Q30889515 (Deleted Item)
stated in
Q105248253 (Deleted Item)
stated in
Q105248240 (Deleted Item)
stated in
Q104838288 (Deleted Item)
stated in
Q87705799 (Deleted Item)
stated in
Q105248244 (Deleted Item)
stated in
Q105248248 (Deleted Item)
stated in
Q109726638 (Deleted Item)
FL number
16.032
1 reference
quotation
CAS no.: 83-67-0 (English)
stated in
Q105044213 (Deleted Item)
retrieved
23 January 2021
FL number
16.032
Store norske leksikon ID
teobromin
0 references
De Agostini ID
teobromìna
subject named as
teobromìna
0 references
Hrvatska enciklopedija ID
60830
0 references
Proleksis enciklopedija ID
48577
0 references
Brockhaus Enzyklopädie online ID
theobromin
0 references
part of
Q27124976 (Deleted Item)
1 reference
reference URL
http://geneontology.org/external2go/rhea2go
retrieved
1 February 2021
HSDB ID
7332
1 reference
stated in
Hazardous Substances Data Bank
HSDB ID
7332
publication date
28 October 2019
title
3,7-Dimethylxanthine (English)
retrieved
10 May 2021
OpenAlex ID
C2779765676
1 reference
stated in
Q107507571 (Deleted Item)
retrieved
26 January 2022
reference URL
https://docs.openalex.org/download-snapshot/snapshot-data-format
Lex ID
theobromin
0 references
has characteristic
bitterness
1 reference
stated in
Q4918969 (Deleted Item)
physically interacts with
Q24770266 (Deleted Item)
subject has role
Q389934 (Deleted Item)
1 reference
stated in
Q37098969 (Deleted Item)
Cannabis Database ID
005294
1 reference
stated in
Q114598186 (Deleted Item)
P11199 (Deleted Property)
PD001655 Property P11199 not found, cannot determine the data type to use.
0 references
CSD Refcode
SEDNAQ
1 reference
stated in
Q2166958 (Deleted Item)
retrieved
10 January 2023
based on heuristic
Q100452164 (Deleted Item)
CCDC Number
130731
1 reference
stated in
Q2166958 (Deleted Item)
retrieved
10 January 2023
based on heuristic
Q100452164 (Deleted Item)
subclass of
Q2118866 (Deleted Item)
0 references
Q32906982 (Deleted Item)
0 references
has use
medication
1 reference
title
Theobromine (English)
stated in
DrugBank
language of work or name
English
publication date
17 November 2015
DrugBank ID
01412
CAMEO Chemicals ID
21098
0 references
P11198 (Deleted Property)
2618 Property P11198 not found, cannot determine the data type to use.
1 reference
stated in
Q24170711 (Deleted Item)
UniChem compound ID
596766
1 reference
stated in
Q24170711 (Deleted Item)
Gran Enciclopèdia Catalana ID
teobromina
0 references
SureChEMBL ID
SCHEMBL3184
2 references
based on heuristic
Q113993940 (Deleted Item)
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
NMRShiftDB structure ID
20191230
1 reference
matched by identifier from
Q21445422 (Deleted Item)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Vikidia article ID
fr:Théobromine
0 references
 
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