| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:06 UTC |
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| Update date | 2019-11-26 03:17:00 UTC |
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| Primary ID | FDB019038 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid |
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| Description | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C20H28O3 |
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| IUPAC name | 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
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| InChI Identifier | InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) |
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| InChI Key | ULDQVWIHFPQAFF-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 |
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| Average Molecular Weight | 316.4345 |
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| Monoisotopic Molecular Weight | 316.203844762 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Diterpenoids |
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| Direct Parent | Colensane and clerodane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Clerodane diterpenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fa9-2191000000-153b5b674960513c9046 | Spectrum | | Predicted GC-MS | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-7097000000-82a67af4238d10631f7e | Spectrum | | Predicted GC-MS | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0198000000-eb2ad7302d0128753366 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fya-1391000000-edc3247206489387a498 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kbr-2950000000-9b3bcddfc3e226d21e41 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0049000000-b0204cf858d612f2b453 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-0094000000-2cd0d99af9b72a39e5e3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ll-1090000000-d571cc306a9242559d01 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gi0-0491000000-d04d0d4bb7e59a66ed16 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fmr-2960000000-19cc3019dd6fb053496b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lk9-8951000000-1dbf36eb55c9029f6704 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-d337ec43015bf5d00be6 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0069000000-7f5eb8d0caaf1eeb7809 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1192000000-62fbf132590ce74492ae | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB39442 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LQD88-R:LNR67-H |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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