| Identification |
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| YMDB ID | YMDB15905 |
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| Name | (e)-Oak lactone |
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| Species | Saccharomyces cerevisiae |
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| Strain | Baker's yeast |
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| Description | Quercuslactone b belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Quercuslactone b is an extremely weak basic (essentially neutral) compound (based on its pKa). Quercuslactone b may be a unique S. cerevisiae (yeast) metabolite. |
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| Structure | |
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| Synonyms | Not Available |
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| CAS number | Not Available |
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| Weight | Average: 156.225
Monoisotopic: 156.115029755 |
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| InChI Key | WNVCMFHPRIBNCW-YUMQZZPRSA-N |
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| InChI | InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1 |
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| IUPAC Name | (4S,5S)-5-butyl-4-methyloxolan-2-one |
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| Traditional IUPAC Name | cis-3-methyl-4-octanolide |
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| Chemical Formula | C9H16O2 |
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| SMILES | [H][C@]1(C)CC(=O)O[C@@]1([H])CCCC |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Gamma butyrolactones |
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| Direct Parent | Gamma butyrolactones |
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| Alternative Parents | |
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| Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Charge | 0 |
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| Melting point | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | Not Available | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | Not Available |
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| Organoleptic Properties | Not Available |
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| SMPDB Pathways | Not Available |
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| KEGG Pathways | Not Available |
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| SMPDB Reactions | Not Available |
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| KEGG Reactions | Not Available |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | Not Available |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-7bc62b21db7f07d62ea5 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2900000000-eb60924d7db73dd90686 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066s-9400000000-80058cff2cb4ce8c16a6 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-fefebfd62797e58f6c68 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-764fd7c479fc1a34fab7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-2900000000-f7411bc6a24cc56665b4 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-54a525f6653d942b362d | JSpectraViewer |
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| References |
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| References: | - Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | Not Available | | HMDB ID | Not Available | | Pubchem Compound ID | 11094871 | | Kegg ID | Not Available | | ChemSpider ID | Not Available | | FOODB ID | FDB014731 | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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