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CHEBI:145718 - 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
| Formula | C12H24O3 |
| Net Charge | 0 |
| Average Mass | 216.321 |
| Monoisotopic Mass | 216.17254 |
| SMILES | CC(C)C(=O)OCC(C)C(O)C(C)(C)C |
| InChI | InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3 |
| InChIKey | WXFRFCWHHBELIH-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | |||
| - | PubMed (24820062) | Detected in the the breath of colorectal cancer patients. | |
| urine (BTO:0001419) | DOI (/10.1007/s11306-011-0315-2) | ||
| Cucumis melo (ncbitaxon:3656) | - | DOI (10.1016/j.foodchem.2009.05.068 ) | Found in a collection of near-isogenic lines. |
| Eriobotrya japonica (ncbitaxon:32224) | - | DOI (/10.1007/s11306-012-0447-z) | Strain: cv. Algerie |
| Ecklonia kurome (ncbitaxon:399530) | - | DOI (/10.1007/s10811-006-9094-y) | |
| Eisenia bicyclis (ncbitaxon:6395) | - | DOI (/10.1007/s10811-006-9094-y) |
| Roles Classification |
|---|
| Biological Roles: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has functional parent isobutyric acid (CHEBI:16135) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has role human urinary metabolite (CHEBI:84087) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) has role plant metabolite (CHEBI:76924) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a carboxylic ester (CHEBI:33308) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a secondary alcohol (CHEBI:35681) |
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate (CHEBI:145718) is a volatile organic compound (CHEBI:134179) |
| IUPAC Name |
|---|
| 3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate |
| Synonyms | Source |
|---|---|
| 2,4,4-trimethyl-1,3-pentanediol 1-isobutyrate | ChEBI |
| 2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester | ChEBI |
| Registry Numbers | Sources |
|---|---|
| CAS:74367-34-3 | ChemIDplus |
| Citations |
|---|