EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:454991 - 3,4,5-trimethoxybenzoic acid
| Formula | C10H12O5 |
| Net Charge | 0 |
| Average Mass | 212.201 |
| Monoisotopic Mass | 212.06847 |
| SMILES | COc1cc(C(=O)O)cc(OC)c1OC |
| InChI | InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) |
| InChIKey | SJSOFNCYXJUNBT-UHFFFAOYSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Panax japonicus var. major (ncbitaxon:45211) | root (BTO:0001188) | PubMed (21417387) | Ethanolic extract of dried and pulverized roots |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (30599) | |
| Melicope pteleifolia (ncbitaxon:354501) | - | PubMed (33648406) | |
| Acorus tatarinowii (ncbitaxon:123564) | - | PubMed (31128148) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) has functional parent benzoic acid (CHEBI:30746) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) has role human urinary metabolite (CHEBI:84087) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) has role human xenobiotic metabolite (CHEBI:76967) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) has role plant metabolite (CHEBI:76924) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) is a benzoic acids (CHEBI:22723) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) is a methoxybenzenes (CHEBI:51683) |
| 3,4,5-trimethoxybenzoic acid (CHEBI:454991) is conjugate acid of 3,4,5-trimethoxybenzoate (CHEBI:58989) |
| Incoming Relation(s) |
| 3β-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4,5-trimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65626) has functional parent 3,4,5-trimethoxybenzoic acid (CHEBI:454991) |
| 3β-[(O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4,5-trimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65624) has functional parent 3,4,5-trimethoxybenzoic acid (CHEBI:454991) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4,5-trimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65620) has functional parent 3,4,5-trimethoxybenzoic acid (CHEBI:454991) |
| rauvomitine (CHEBI:142029) has functional parent 3,4,5-trimethoxybenzoic acid (CHEBI:454991) |
| 3,4,5-trimethoxybenzoate (CHEBI:58989) is conjugate base of 3,4,5-trimethoxybenzoic acid (CHEBI:454991) |
| IUPAC Name |
|---|
| 3,4,5-trimethoxybenzoic acid |
| Synonyms | Source |
|---|---|
| Eudesmic acid | ChemIDplus |
| Gallic acid trimethyl ether | ChemIDplus |
| Tri-O-methylgallic acid | ChemIDplus |
| 5-methoxy-veratric acid | ChemIDplus |
| Trimethylgallic acid | NIST Chemistry WebBook |
| Manual Xrefs | Databases |
|---|---|
| LSM-2347 | LINCS |
| H5A | PDBeChem |
| FDB012013 | FooDB |
| C00029476 | KNApSAcK |
| HMDB0033839 | HMDB |
| 8054 | ChemSpider |
| Eudesmic_acid | Wikipedia |
| Citations |
|---|