| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 17:13:10 UTC |
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| Update Date | 2016-11-09 01:22:05 UTC |
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| Accession Number | CHEM039492 |
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| Identification |
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| Common Name | 15-HEPE |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| (5E,8E,11E,13E,17E)-16-Hydroxyicosa-5,8,11,13,17-pentaenoate | Generator |
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| Chemical Formula | C20H30O3 |
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| Average Molecular Mass | 318.457 g/mol |
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| Monoisotopic Mass | 318.219 g/mol |
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| CAS Registry Number | 97850-14-1 |
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| IUPAC Name | (5E,8E,11E,13E,17E)-16-hydroxyicosa-5,8,11,13,17-pentaenoic acid |
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| Traditional Name | (5E,8E,11E,13E,17E)-16-hydroxyicosa-5,8,11,13,17-pentaenoic acid |
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| SMILES | [H]\C(CC)=C(\[H])C(O)C\C([H])=C(/[H])\C(\[H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(O)=O |
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| InChI Identifier | InChI=1S/C20H30O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h3-5,8-12,14,16,19,21H,2,6-7,13,15,17-18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9+,14-12+,16-3+ |
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| InChI Key | UDXLGBLAJBYLSZ-CFSVQQBYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. |
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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 | Eicosanoids |
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| Direct Parent | Hydroxyeicosapentaenoic acids |
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| Alternative Parents | |
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| Substituents | - Hydroxyeicosapentaenoic acid
- Long-chain fatty acid
- Hydroxy fatty acid
- 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
- 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 | splash10-0udi-0059000000-d52d9cc52bb52b03b581 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0piu-5393000000-425cd38d99e9ad6b22d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g3-9830000000-4dd6244320fe5d43c41d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0059000000-34299018bad23c98aff4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05mk-2093000000-36b955ea3c4ef9ec7ff9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9030000000-4f2776dc2871d62f0598 | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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