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CHEBI:166883 - 3-methylvaleric acid
| Formula | C6H12O2 |
| Net Charge | 0 |
| Average Mass | 116.160 |
| Monoisotopic Mass | 116.08373 |
| SMILES | CCC(C)CC(=O)O |
| InChI | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | IGIDLTISMCAULB-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Hortiboletus rubellus (ncbitaxon:545451) | - | PubMed (32846567) | |
| Manduca sexta (ncbitaxon:7130) | faeces (UBERON:0001988) | PubMed (31591212) | |
| Nicotiana glutinosa (ncbitaxon:35889) | flower (BTO:0000469) | PubMed (32512824) | |
| Nicotiana rustica (ncbitaxon:4093) | flower (BTO:0000469) | PubMed (32512824) | |
| Nicotiana tabacum (ncbitaxon:4097) | flower (BTO:0000469) | PubMed (32512824) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | flavouring agent A food additive that is used to added improve the taste or odour of a food. animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals. fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| Application: | flavouring agent A food additive that is used to added improve the taste or odour of a food. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-methylvaleric acid (CHEBI:166883) has role animal metabolite (CHEBI:75767) |
| 3-methylvaleric acid (CHEBI:166883) has role flavouring agent (CHEBI:35617) |
| 3-methylvaleric acid (CHEBI:166883) has role fungal metabolite (CHEBI:76946) |
| 3-methylvaleric acid (CHEBI:166883) has role plant metabolite (CHEBI:76924) |
| 3-methylvaleric acid (CHEBI:166883) is a branched-chain saturated fatty acid (CHEBI:39417) |
| 3-methylvaleric acid (CHEBI:166883) is a methyl-branched fatty acid (CHEBI:62499) |
| 3-methylvaleric acid (CHEBI:166883) is a monocarboxylic acid (CHEBI:25384) |
| 3-methylvaleric acid (CHEBI:166883) is a short-chain fatty acid (CHEBI:26666) |
| 3-methylvaleric acid (CHEBI:166883) is conjugate acid of 3-methylvalerate (CHEBI:167610) |
| Incoming Relation(s) |
| 3-methylvalerate (CHEBI:167610) is conjugate base of 3-methylvaleric acid (CHEBI:166883) |
| IUPAC Name |
|---|
| 3-methylpentanoic acid |
| Synonyms | Source |
|---|---|
| 2-methylbutane-1-carboxylic acid | ChemIDplus |
| 3-ethylbutanoic acid | ChEBI |
| 3-methyl-n-valeric acid | NIST Chemistry WebBook |
| 3-methyl-pentanoic acid | LIPID MAPS |
| β-methylvaleric acid | ChemIDplus |
| Manual Xrefs | Databases |
|---|---|
| FDB012545 | FooDB |
| HMDB0033774 | HMDB |
| LMFA01020075 | LIPID MAPS |
| Citations |
|---|