Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 00:08:46 UTC |
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Updated at | 2022-09-10 00:08:46 UTC |
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NP-MRD ID | NP0292562 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r)-5-butyl-3-oxo-2h-furan-2-yl]acetic acid |
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Description | (+)-Erigeronic acid A belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. [(2r)-5-butyl-3-oxo-2h-furan-2-yl]acetic acid is found in Erigeron annuus. It was first documented in 2022 (PMID: 36111068). Based on a literature review a significant number of articles have been published on (+)-Erigeronic acid A (PMID: 36110537) (PMID: 36109723) (PMID: 36109198) (PMID: 36107364). |
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Structure | CCCCC1=CC(=O)[C@@H](CC(O)=O)O1 InChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)/t9-/m1/s1 |
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Synonyms | Value | Source |
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(+)-Erigeronate a | Generator |
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Chemical Formula | C10H14O4 |
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Average Mass | 198.2180 Da |
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Monoisotopic Mass | 198.08921 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCCCC1=CC(=O)[C@@H](CC(O)=O)O1 |
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InChI Identifier | InChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)/t9-/m1/s1 |
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InChI Key | SVNKCHWDJBIZMI-SECBINFHSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Furanones |
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Alternative Parents | |
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Substituents | - 3-furanone
- Vinylogous ester
- Cyclic ketone
- Ketone
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Goodrich JA, Walker D, Lin X, Wang H, Lim T, McConnell R, Conti DV, Chatzi L, Setiawan VW: Exposure to perfluoroalkyl substances and risk of hepatocellular carcinoma in a multiethnic cohort. JHEP Rep. 2022 Aug 8;4(10):100550. doi: 10.1016/j.jhepr.2022.100550. eCollection 2022 Oct. [PubMed:36111068 ]
- Guoyun X, Dawei D, Ning L, Yinan H, Fangfang Y, Siyuan T, Hao S, Jiaqi Y, Ang X, Guanya G, Xi C, Yulong S, Ying H: Efficacy and safety of fenofibrate add-on therapy in patients with primary biliary cholangitis refractory to ursodeoxycholic acid: A retrospective study and updated meta-analysis. Front Pharmacol. 2022 Aug 30;13:948362. doi: 10.3389/fphar.2022.948362. eCollection 2022. [PubMed:36110537 ]
- Ma S, Xu Q, Hu Q, Huang L, Wu D, Lin G, Chen X, Luo W: Post-operative uric acid: a predictor for 30-days mortality of acute type A aortic dissection repair. BMC Cardiovasc Disord. 2022 Sep 15;22(1):411. doi: 10.1186/s12872-022-02749-9. [PubMed:36109723 ]
- Hu Z, Zhu Y, Chen J, Chen J, Li C, Gao Z, Li J, Liu L: Sesquiterpenoids with Phytotoxic and Antifungal Activities from a Pathogenic Fungus Aspergillus alabamensis. J Agric Food Chem. 2022 Sep 28;70(38):12065-12073. doi: 10.1021/acs.jafc.2c05703. Epub 2022 Sep 15. [PubMed:36109198 ]
- Liu S, Lin H, Chen Y, Wang Y, Zhang X, Xiang Z, Cai X: Metabolic Profiling of Glabridin in Rat Plasma, Urine, Bile, and Feces After Intragastric and Intravenous Administration. Eur J Drug Metab Pharmacokinet. 2022 Nov;47(6):879-887. doi: 10.1007/s13318-022-00797-2. Epub 2022 Sep 15. [PubMed:36107364 ]
- LOTUS database [Link]
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