| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:10:18 UTC |
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| Update Date | 2020-05-11 19:57:54 UTC |
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| BMDB ID | BMDB0004690 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Hepoxilin B3 |
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| Description | Hepoxilin B3 belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. Hepoxilin B3 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (8Z,10R)-10-Hydroxy-10-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoate | Generator |
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| Chemical Formula | C20H32O4 |
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| Average Molecular Weight | 336.472 |
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| Monoisotopic Molecular Weight | 336.23005951 |
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| IUPAC Name | (5Z,8Z,10R)-10-hydroxy-10-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid |
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| Traditional Name | (5Z,8Z,10R)-10-hydroxy-10-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])[C@@]([H])(O)[C@@]1([H])O[C@@]1([H])C\C([H])=C(\[H])CCCCC |
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| InChI Identifier | InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18+,20-/m1/s1 |
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| InChI Key | DWNBPRRXEVJMPO-PNMSFAEXSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. |
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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 | Hepoxilins |
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| Alternative Parents | |
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| Substituents | - Hepoxilin
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Epoxy fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
- Mitochondria
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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