Record Information |
---|
Version | 2.0 |
---|
Created at | 2023-09-27 04:00:45 UTC |
---|
Updated at | 2024-09-03 04:17:18 UTC |
---|
NP-MRD ID | NP0331884 |
---|
Natural Product DOI | https://doi.org/10.57994/0990 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | epoxyfarnesyl-triacetate lactone |
---|
Description | Epoxyfarnesyl-triacetate lactone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on epoxyfarnesyl-triacetate lactone. |
---|
Structure | C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C(O)C=C(C)OC1=O InChI=1S/C21H30O4/c1-14(9-11-17-18(22)13-16(3)24-20(17)23)7-6-8-15(2)10-12-19-21(4,5)25-19/h8-9,13,19,22H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1 |
---|
Synonyms | Value | Source |
---|
Epoxyfarnesyl-triacetic acid lactone | Generator |
|
---|
Chemical Formula | C21H30O4 |
---|
Average Mass | 346.4670 Da |
---|
Monoisotopic Mass | 346.21441 Da |
---|
IUPAC Name | 3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one |
---|
Traditional Name | 3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4-hydroxy-6-methylpyran-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C(O)C=C(C)OC1=O |
---|
InChI Identifier | InChI=1S/C21H30O4/c1-14(9-11-17-18(22)13-16(3)24-20(17)23)7-6-8-15(2)10-12-19-21(4,5)25-19/h8-9,13,19,22H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1 |
---|
InChI Key | NDNUARWJCWCZNK-LHDPSMIPSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, C3D6O, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Pyranone
- Fatty acid ester
- Fatty acyl
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enol ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|