| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:52 UTC |
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| Update date | 2019-11-26 03:18:37 UTC |
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| Primary ID | FDB020215 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Garcinia lactone dibutyl ester |
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| Description | Garcinia lactone dibutyl ester belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Garcinia lactone dibutyl ester has been detected, but not quantified in, fruits. This could make garcinia lactone dibutyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Garcinia lactone dibutyl ester. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C14H22O7 |
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| IUPAC name | butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate |
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| InChI Identifier | InChI=1S/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3 |
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| InChI Key | TYDSJOYVIREIOH-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC |
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| Average Molecular Weight | 302.3203 |
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| Monoisotopic Molecular Weight | 302.136553058 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Tertiary alcohol
- Beta_propiolactone
- Oxetane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Garcinia lactone dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pbi-9660000000-3dbf2a3f0ff64e4d7c99 | Spectrum | | Predicted GC-MS | Garcinia lactone dibutyl ester, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-8192000000-173385d916d1dd18852f | Spectrum | | Predicted GC-MS | Garcinia lactone dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Garcinia lactone dibutyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0k9i-3974000000-0487b277dd60780e919c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-9710000000-fc0e7b34ff1fc09cae44 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9410000000-d1b9176db1a726432f33 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fr-2970000000-41a2d0398a1fd1aa9b1f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00b9-3960000000-5a2edaf5fef8a80915e0 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-7910000000-ecee2a5802d4c95f31ca | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ufr-0098000000-3ed8defe4fb856fc09c5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-9572000000-41f028dce3af62e68085 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-a960f3b832590b8f6e0d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0249000000-e78cf734cec53dceacf1 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2951000000-370b854a83097484957d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-9810000000-4a7d2eecf47c75357ae0 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 85101044 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB40462 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CSH81-X:MMR66-K |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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