Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-19 20:12:50 UTC |
---|
Updated at | 2021-06-29 23:54:57 UTC |
---|
NP-MRD ID | NP0028277 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (5-butyl-3-oxo-2,3-dihydrofuran-2-yl) acetic acid |
---|
Provided By | JEOL Database |
---|
Description | (?)-Erigeronic acid A is also known as (?)-Erigeronate a. (5-butyl-3-oxo-2,3-dihydrofuran-2-yl) acetic acid is found in Erigeron annuus. It was first documented in 2020 (PMID: 34122978). Based on a literature review a significant number of articles have been published on (?)-Erigeronic acid A (PMID: 34130131) (PMID: 34128684) (PMID: 34127063) (PMID: 34122060). |
---|
Structure | [H]OC(=O)C([H])([H])[C@]1([H])OC(=C([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] 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-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(?)-erigeronate a | Generator |
|
---|
Chemical Formula | C10H14O4 |
---|
Average Mass | 198.2180 Da |
---|
Monoisotopic Mass | 198.08921 Da |
---|
IUPAC Name | 2-[(2S)-5-butyl-3-oxo-2,3-dihydrofuran-2-yl]acetic acid |
---|
Traditional Name | [(2S)-5-butyl-3-oxo-2H-furan-2-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC(=O)C([H])([H])[C@]1([H])OC(=C([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] |
---|
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-/m0/s1 |
---|
InChI Key | SVNKCHWDJBIZMI-VIFPVBQESA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Erigeron annuus | JEOL database | - Oh, H., et al, Phytochemistry 61, 175 (2002)
|
|
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Dihydrofurans |
---|
Sub Class | Furanones |
---|
Direct Parent | Furanones |
---|
Alternative Parents | |
---|
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
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|
General References | - Marquez P, Herruzo-Ruiz AM, Siles JA, Alhama J, Michan C, Martin MA: Influence of packing material on the biofiltration of butyric acid: A comparative study from a physico-chemical, olfactometric and microbiological perspective. J Environ Manage. 2021 Sep 15;294:113044. doi: 10.1016/j.jenvman.2021.113044. Epub 2021 Jun 12. [PubMed:34130131 ]
- Wang X, Li D, Zhang J, Gong J, Fu J, Yang Z: A Synthetic Route to The Core Structure of (-)-Retigeranic Acid A. Org Lett. 2021 Jul 2;23(13):5092-5097. doi: 10.1021/acs.orglett.1c01633. Epub 2021 Jun 15. [PubMed:34128684 ]
- Li Y, Zhu K, Li N, Wang X, Xiao X, Li L, Li L, He Y, Zhang J, Wo J, Cui Y, Huang H, Zhang J, Wang W, Wang X, Zheng Y: Reversible GABAergic dysfunction involved in hippocampal hyperactivity predicts early-stage Alzheimer disease in a mouse model. Alzheimers Res Ther. 2021 Jun 14;13(1):114. doi: 10.1186/s13195-021-00859-8. [PubMed:34127063 ]
- Wang L, Song Z, Race PR, Spencer J, Simpson TJ, Crump MP, Willis CL: Mixing and matching genes of marine and terrestrial origin in the biosynthesis of the mupirocin antibiotics. Chem Sci. 2020 May 9;11(20):5221-5226. doi: 10.1039/c9sc06192d. [PubMed:34122978 ]
- Lai J, Qian Q, Ding Q, Zhou L, Fu A, Du Z, Wang C, Song Z, Li S, Dou X: Activation of AMP-Activated Protein Kinase-Sirtuin 1 Pathway Contributes to Salvianolic Acid A-Induced Browning of White Adipose Tissue in High-Fat Diet Fed Male Mice. Front Pharmacol. 2021 May 28;12:614406. doi: 10.3389/fphar.2021.614406. eCollection 2021. [PubMed:34122060 ]
- Oh, H., et al. (2002). Oh, H., et al, Phytochemistry 61, 175 (2002). Phytochem..
|
---|