| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 03:00:42 UTC |
|---|
| Update Date | 2016-10-28 10:03:16 UTC |
|---|
| Accession Number | CHEM021163 |
|---|
| Identification |
|---|
| Common Name | Ricinoleate |
|---|
| Class | Small Molecule |
|---|
| Description | A hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| (12R)-Hydroxy-(9Z)-octadecenoate | ChEBI | | (9Z,12R)-12-Hydroxyoctadecenoate | ChEBI | | (12R)-Hydroxy-(9Z)-octadecenoic acid | Generator | | (9Z,12R)-12-Hydroxyoctadecenoic acid | Generator | | Ricinoleic acid | Generator | | (Z,12R)-12-Hydroxyoctadec-9-enoic acid | Generator |
|
|---|
| Chemical Formula | C18H33O3 |
|---|
| Average Molecular Mass | 297.460 g/mol |
|---|
| Monoisotopic Mass | 297.244 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | (9Z,12R)-12-hydroxyoctadec-9-enoate |
|---|
| Traditional Name | (9Z,12R)-12-hydroxyoctadec-9-enoate |
|---|
| SMILES | [H]\C(CCCCCCCC([O-])=O)=C(/[H])C[C@]([H])(O)CCCCCC |
|---|
| InChI Identifier | InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-/t17-/m1/s1 |
|---|
| InChI Key | WBHHMMIMDMUBKC-QJWNTBNXSA-M |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Long-chain fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Long-chain fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic anion
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000b-0090000000-8e2cae75dc47c204542e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-3190000000-c5073ccca645ba2bae10 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9210000000-55a1346f1c5320e52ae5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-0146ce7d0a9d438d6c12 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1090000000-8dbfa77829ae900b07be | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0hh0-9760000000-eb882941367fb30024e2 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Ricinoleic acid |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 91295 |
|---|
| PubChem Compound ID | 25630959 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
