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CHEBI:31038 - 1,3,5-trimethoxybenzene

Default Structure
ChEBI IDCHEBI:31038
ChEBI Name1,3,5-trimethoxybenzene
Stars
DefinitionA methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans.
Last Modified7 June 2024
DownloadsMolfile
FormulaC9H12O3
Net Charge0
Average Mass168.192
Monoisotopic Mass168.07864
SMILESCOc1cc(OC)cc(OC)c1
InChIInChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChIKeyLKUDPHPHKOZXCD-UHFFFAOYSA-N
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
biomarker  A substance used as an indicator of a biological state.
ChEBI Ontology
Outgoing Relation(s)
1,3,5-trimethoxybenzene (CHEBI:31038) has role biomarker (CHEBI:59163)
1,3,5-trimethoxybenzene (CHEBI:31038) has role human xenobiotic metabolite (CHEBI:76967)
1,3,5-trimethoxybenzene (CHEBI:31038) is a methoxybenzenes (CHEBI:51683)
IUPAC Name 
1,3,5-trimethoxybenzene
Synonyms  Source
sym-trimethoxybenzeneChemIDplus
phloroglucinol trimethyl etherChemIDplus
UniProt Name  Source
1,3,5-trimethoxybenzeneUniProt
Manual XrefsDatabases
D01792KEGG DRUG
HMDB0059963HMDB
LSM-24973LINCS
Registry NumbersSources
Reaxys:1307993Reaxys
CAS:621-23-8NIST Chemistry WebBook
CAS:621-23-8KEGG DRUG
CAS:621-23-8ChemIDplus
Citations