Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:48 UTC |
---|
Update date | 2019-11-26 02:59:14 UTC |
---|
Primary ID | FDB003454 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide |
---|
Description | (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide has been detected, but not quantified in, herbs and spices. This could make (1beta,4E,8beta,10alpha)-1,10-epoxy-4,11(13)-germacradien-12,8-olide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide. |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C15H20O3 |
---|
IUPAC name | (8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-13-one |
---|
InChI Identifier | InChI=1S/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4- |
---|
InChI Key | ACDBVOJKXAGTJM-WTKPLQERSA-N |
---|
Isomeric SMILES | C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C |
---|
Average Molecular Weight | 248.3175 |
---|
Monoisotopic Molecular Weight | 248.141244506 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Lactones |
---|
Sub Class | Gamma butyrolactones |
---|
Direct Parent | Gamma butyrolactones |
---|
Alternative Parents | |
---|
Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-6970000000-cc19ae8c2e048285a431 | Spectrum | Predicted GC-MS | (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0190000000-65e2e4d65c4f84d4ff03 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0032-1690000000-f687d051f03a50eea27e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v03-9300000000-4c6e26bca9c185c8fc96 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-bc4f63b7234e3b15d7b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0190000000-ecce73740b2212ea4e7f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0v00-9310000000-eafe14a0dd744ab8d368 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-aeb59e3dd1cb41c700e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-0190000000-c50169a60cefa72255eb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0m1r-1960000000-dc2cdab8b423c00a72ad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-7b3a58b796a0e4263959 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3090000000-d48a400fcf2399e84d58 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2490000000-3504ddda1737a0d041e0 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB31387 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | KGN76-H:CYQ52-Y |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|