| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:36:01 UTC |
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| Update Date | 2016-11-09 01:16:05 UTC |
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| Accession Number | CHEM019874 |
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| Identification |
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| Common Name | Gefarnate |
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| Class | Small Molecule |
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| Description | Gefarnate has been investigated for the treatment and prevention of Stomach Ulcer, Duodenal Ulcer, and Cardio-cerebrovascular Disease. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Gefarnic acid | Generator | | DA-688gefarnate | ChEMBL | | DA-688gefarnic acid | Generator | | [(2E)-3,7-Dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid | Generator | | Gepharnate | MeSH | | Gefarnate | MeSH | | Gefarnil | MeSH | | Geranyl farnesylacetate | MeSH | | Ulco | MeSH | | Farnesylacetate, geranyl | MeSH | | (2E)-3,7-Dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid | Generator |
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| Chemical Formula | C27H44O2 |
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| Average Molecular Mass | 400.647 g/mol |
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| Monoisotopic Mass | 400.334 g/mol |
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| CAS Registry Number | 51-77-4 |
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| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate |
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| Traditional Name | gefarnate |
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| SMILES | [H]\C(CC\C(C)=C(/[H])CCC(=O)OC\C([H])=C(/C)CCC=C(C)C)=C(\C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+ |
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| InChI Key | ZPACYDRSPFRDHO-ROBAGEODSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Wax monoesters |
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| Alternative Parents | |
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| Substituents | - Wax monoester skeleton
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zfr-0497800000-60e723a0eb0ed13ec1eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2961000000-bf8ff847116f6df074a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-6941000000-42945060f0d4b5849d73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0198000000-38b92d2782ecdd9793b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-0191000000-5df45eba74e3ec62ff73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-5690000000-5c104fc02300f049858c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB12079 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Gefarnate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5282182 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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