Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 22:03:50 UTC |
---|
Updated at | 2022-09-02 22:03:50 UTC |
---|
NP-MRD ID | NP0163426 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-[(4r,5s,6r)-7,7-dimethyl-3-oxatricyclo[4.4.0.0¹,⁵]decan-4-yl]but-2-enoic acid |
---|
Description | Phellilin C belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. 3-[(4r,5s,6r)-7,7-dimethyl-3-oxatricyclo[4.4.0.0¹,⁵]decan-4-yl]but-2-enoic acid is found in Tropicoporus linteus. It was first documented in 2022 (PMID: 36057448). Based on a literature review a significant number of articles have been published on Phellilin C (PMID: 36057446) (PMID: 36057391) (PMID: 36057429) (PMID: 36057415). |
---|
Structure | CC(=CC(O)=O)[C@@H]1OCC23CCCC(C)(C)[C@H]2[C@H]13 InChI=1S/C15H22O3/c1-9(7-10(16)17)12-11-13-14(2,3)5-4-6-15(11,13)8-18-12/h7,11-13H,4-6,8H2,1-3H3,(H,16,17)/t11-,12-,13+,15?/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H22O3 |
---|
Average Mass | 250.3380 Da |
---|
Monoisotopic Mass | 250.15689 Da |
---|
IUPAC Name | 3-[(4R,5S,6R)-7,7-dimethyl-3-oxatricyclo[4.4.0.0^{1,5}]decan-4-yl]but-2-enoic acid |
---|
Traditional Name | 3-[(4R,5S,6R)-7,7-dimethyl-3-oxatricyclo[4.4.0.0^{1,5}]decan-4-yl]but-2-enoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=CC(O)=O)[C@@H]1OCC23CCCC(C)(C)[C@H]2[C@H]13 |
---|
InChI Identifier | InChI=1S/C15H22O3/c1-9(7-10(16)17)12-11-13-14(2,3)5-4-6-15(11,13)8-18-12/h7,11-13H,4-6,8H2,1-3H3,(H,16,17)/t11-,12-,13+,15?/m0/s1 |
---|
InChI Key | ZTYVCEZGXCLVBN-KIFYNCCSSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Heterocyclic fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Heterocyclic fatty acid
- Unsaturated fatty acid
- Oxane
- Tetrahydrofuran
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | - Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
- Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
- Nyman AL, Jivani S, Jazwa A, Heath E, Redmon PB, Sinha B, Hayat MJ, Eriksen MP: Student tobacco use, secondhand smoke exposure, and policy beliefs before and after implementation of a tobacco-free campus policy: Analysis of five U.S. college and university campuses. Prev Med. 2022 Oct;163:107238. doi: 10.1016/j.ypmed.2022.107238. Epub 2022 Aug 31. [PubMed:36057391 ]
- Zhang Y, Ni M, Zhang P, Bai Y, Zhou B, Zheng J, Cui Z: Identification and functional characterization of C-type lectins and crustins provide new insights into the immune response of Portunus trituberculatus. Fish Shellfish Immunol. 2022 Oct;129:170-181. doi: 10.1016/j.fsi.2022.08.070. Epub 2022 Aug 31. [PubMed:36057429 ]
- Kawamata T, Tanino Y, Nikaido T, Minemura H, Sato Y, Togawa R, Watanabe N, Yamada R, Sato R, Onuma T, Tomita H, Saito M, Rikimaru M, Suzuki Y, Tsukada Y, Nakamura K, Kanemitsu K, Iseki K, Shibata Y: Clinical effect of early administration of tocilizumab following the initiation of corticosteroid therapy for patients with COVID-19. J Infect Chemother. 2022 Dec;28(12):1639-1644. doi: 10.1016/j.jiac.2022.08.021. Epub 2022 Aug 31. [PubMed:36057415 ]
- LOTUS database [Link]
|
---|