| Record Information |
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| Version | 1.0 |
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| Creation date | 2019-10-15 19:55:18 UTC |
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| Update date | 2024-11-29 22:26:27 UTC |
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| Primary ID | FDB093609 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid |
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| Description | 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid, also known as CMPF or U(3,3), belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid is a potentially toxic compound. |
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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 | C12H16O5 |
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| IUPAC name | 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid |
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| InChI Identifier | InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) |
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| InChI Key | WMCQWXZMVIETAO-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1 |
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| Average Molecular Weight | 240.2524 |
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| Monoisotopic Molecular Weight | 240.099773622 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Furanoid fatty acids |
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| Alternative Parents | |
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| Substituents | - Furanoid fatty acid
- Furoic acid or derivatives
- Furan-3-carboxylic acid
- Furan-3-carboxylic acid or derivatives
- Furoic acid
- Dicarboxylic acid or derivatives
- Furan
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Foods | Meats: |
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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 | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-2940000000-c178377899768707f7ef | Spectrum | | Predicted GC-MS | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-9054000000-b2ed65a9650b6e0bed47 | Spectrum | | Predicted GC-MS | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid, 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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| MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , negative | splash10-0002-0900000000-0bcba580e8c7fc7ff28d | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0002-0900000000-d3d2687cc80d9e20e7a5 | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0002-0090000000-20d96334f84cb59f97b4 | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-000i-0090000000-2e3fb6b1387a1189533e | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-0590000000-b88aab92167a5dbc423e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-0920000000-f8bf7e8f3a2f5e6babdd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9700000000-8cde6db0deca358c0172 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000j-0980000000-46874398810fc7728529 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1910000000-3c88cba9dade4657bc11 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-6900000000-84761c36ced8150db999 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dm-0890000000-464423a298584f86963e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1930000000-39287c920da37a362af1 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-6900000000-a12a03c9a4db8d16d281 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-0910000000-057236b313c6ed05bb75 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-0900000000-e17797fad7625863d6b3 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054k-6900000000-f477479965ef2abe5fc4 | 2021-09-24 | 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 | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | FOBI:030651 |
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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 | |
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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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