| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:14:06 UTC |
|---|
| Update date | 2019-11-26 03:17:00 UTC |
|---|
| Primary ID | FDB019037 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | ent-1(10)-Halimene-15,19-dioic acid |
|---|
| Description | ent-1(10)-Halimene-15,19-dioic acid belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring . Based on a literature review a small amount of articles have been published on ent-1(10)-Halimene-15,19-dioic acid. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C20H32O4 |
|---|
| IUPAC name | 5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
|---|
| InChI Identifier | InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24) |
|---|
| InChI Key | RGUIVLSKJWVPDX-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O |
|---|
| Average Molecular Weight | 336.4657 |
|---|
| Monoisotopic Molecular Weight | 336.230059512 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Carbocyclic fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Carbocyclic fatty acid
- Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic 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 | ent-1(10)-Halimene-15,19-dioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0072-2193000000-f955abf047af0cabac22 | Spectrum | | Predicted GC-MS | ent-1(10)-Halimene-15,19-dioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01dl-5139600000-51d68b0a04de825a699b | Spectrum | | Predicted GC-MS | ent-1(10)-Halimene-15,19-dioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | ent-1(10)-Halimene-15,19-dioic acid, 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 | splash10-00ku-0079000000-1a43a6831cd2c2701257 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-1191000000-a774de6eb5c5b9f581d2 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fav-5971000000-5d9a7a57c035a0445f16 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000l-0098000000-3e2b960e7d232816d257 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000g-0093000000-8268ba03332407a585b0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6s-6092000000-e9dfabe369246c9fd3c1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0029000000-2ae28b39161316230345 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-0094000000-1dd2103e06c470ffbd4c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01di-1091000000-c22194f62be06351cb87 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00g0-0591000000-0f903d0fea309d3d8979 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1290000000-0e88b9f6a2f31f8879d7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05tf-9440000000-b70c12bbb2c75b61d745 | 2021-09-22 | 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 | HMDB39441 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | LNR64-E:LNR66-G |
|---|
| 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 | |
|---|
