Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:68449 - 1,7-dimethyluric acid
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
1,7-dimethyluric acid
ChEBI ID
CHEBI:68449
Definition
An oxopurine that is 7,9-dihydro-1
H
-purine-2,6,8(3
H
)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C7H8N4O3
Net Charge
0
Average Mass
196.16340
Monoisotopic Mass
196.05964
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N
SMILES
Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O
Metabolite of Species
Details
Mus musculus
(NCBI:txid10090)
Source: BioModels - MODEL1507180067 See:
PubMed
Roles Classification
Biological Role
(s):
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (
Mus musculus
).
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
1,7-dimethyluric acid (
CHEBI:68449
)
has functional parent
7,9-dihydro-1
H
-purine-2,6,8(3
H
)-trione (
CHEBI:17775
)
1,7-dimethyluric acid (
CHEBI:68449
)
has role
human xenobiotic metabolite (
CHEBI:76967
)
1,7-dimethyluric acid (
CHEBI:68449
)
has role
mouse metabolite (
CHEBI:75771
)
1,7-dimethyluric acid (
CHEBI:68449
)
is a
oxopurine (
CHEBI:25810
)
1,7-dimethyluric acid (
CHEBI:68449
)
is conjugate acid of
1,7-dimethylurate anion (
CHEBI:133727
)
Incoming
1,7-dimethylurate anion (
CHEBI:133727
)
is conjugate base of
1,7-dimethyluric acid (
CHEBI:68449
)
IUPAC Name
1,7-dimethyl-7,9-dihydro-1
H
-purine-2,6,8(3
H
)-trione
Manual Xrefs
Databases
C16356
KEGG COMPOUND
CPD-12483
MetaCyc
HMDB0011103
HMDB
View more database links
Registry Numbers
Types
Sources
219682
Reaxys Registry Number
Reaxys
33868-03-0
CAS Registry Number
ChemIDplus
Citations
Types
Sources
15537072
PubMed citation
Europe PMC
22770225
PubMed citation
Europe PMC
Last Modified
12 October 2016