CHEBI:31038 - 1,3,5-trimethoxybenzene

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ChEBI Name 1,3,5-trimethoxybenzene ChEBI ID CHEBI:31038 Definition A methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. 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 C9H12O3 Net Charge 0 Average Mass 168.18980 Monoisotopic Mass 168.07864 InChI InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 InChIKey LKUDPHPHKOZXCD-UHFFFAOYSA-N SMILES COc1cc(OC)cc(OC)c1 Roles Classification Biological Role(s): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. Application(s): biomarker A substance used as an indicator of a biological state. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources 1,3,5-trimethoxybenzene UniProt phloroglucinol trimethyl ether ChemIDplus sym-trimethoxybenzene ChemIDplus Manual Xrefs Databases D01792 KEGG DRUG HMDB0059963 HMDB LSM-24973 LINCS View more database links Registry Numbers Types Sources 1307993 Reaxys Registry Number Reaxys 621-23-8 CAS Registry Number ChemIDplus 621-23-8 CAS Registry Number KEGG DRUG 621-23-8 CAS Registry Number NIST Chemistry WebBook Citations Types Sources 19812218 PubMed citation Europe PMC 5680620 PubMed citation Europe PMC Last Modified 07 June 2024