Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:51:43 UTC |
---|
Update Date | 2022-03-07 02:53:28 UTC |
---|
HMDB ID | HMDB0032773 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Eremopetasitenin D1 |
---|
Description | Eremopetasitenin D1 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Eremopetasitenin D1. |
---|
Structure | COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7- |
---|
Synonyms | Value | Source |
---|
6-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4ah,5H,6H,7H,8H,8ah,9H,9ah-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoic acid | Generator |
|
---|
Chemical Formula | C21H30O6 |
---|
Average Molecular Weight | 378.4593 |
---|
Monoisotopic Molecular Weight | 378.204238692 |
---|
IUPAC Name | 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
---|
Traditional Name | 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 |
---|
InChI Identifier | InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7- |
---|
InChI Key | BMPRGPGLZWJNOP-XFFZJAGNSA-N |
---|
Chemical Taxonomy |
---|
Description | 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
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- Ketal
- Fatty acid ester
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasitenin D1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-8329000000-d560feb9bf47cfefc767 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasitenin D1 GC-MS (1 TMS) - 70eV, Positive | splash10-0a59-9113600000-e1af776cdd337f0285e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasitenin D1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Eremopetasitenin D1 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 10V, Positive-QTOF | splash10-01t9-2039000000-224b0cad672cd8a6ced4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 20V, Positive-QTOF | splash10-06ur-9253000000-907fdc4c676ecbce5148 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 40V, Positive-QTOF | splash10-0f89-9400000000-39d73a57c9b3dea1d1d3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 10V, Negative-QTOF | splash10-004i-1019000000-df694dafbec2e4d64d87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 20V, Negative-QTOF | splash10-056s-5039000000-3c2652ce525f4b04f37b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 40V, Negative-QTOF | splash10-0k9t-5090000000-47596d3e871cb9b51cbb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 10V, Positive-QTOF | splash10-004i-0419000000-7df353c6e18a521394e6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 20V, Positive-QTOF | splash10-01t9-0094000000-c576f4a5df5517beb289 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 40V, Positive-QTOF | splash10-0a4i-8911000000-ccdff43206fef63e719e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 10V, Negative-QTOF | splash10-002b-9004000000-77d3e6edfa18eaba670c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 20V, Negative-QTOF | splash10-004i-2059000000-9b4a4c52fc2d4c8afbe0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Eremopetasitenin D1 40V, Negative-QTOF | splash10-0a4i-9000000000-9bedf8fdda1b3b5b814a | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|