5-oxo-ODE - Moligand™ , Agonist of OXE receptor, CAS No.1021188-25-9, Agonist of OXE receptor

CAS: 1021188-25-9 Cat. No.: O607241 Molecular Weight: 294.43

GRADE & PURITY Moligand™

Synonyms

(6E,8Z)-5-oxooctadecadienoic acid | 5-oxo-ODE | (6E,8Z)-5-Oxo-6,8-octadecadienoic Acid | GTPL6164 | 1021188-25-9 | (6E,8Z)-5-oxooctadeca-6,8-dienoic acid | SCHEMBL2784368 | DTXSID80858268 | PD047286 | CHEBI:137754 | Q27074003 | starbld0006357 | 5-Oxo-(6E,

Storage

Room temperature

Specifications

Synonyms

(6E, 8Z)-5-oxooctadecadienoic acid | 5-oxo-ODE | (6E, 8Z)-5-Oxo-6, 8-octadecadienoic Acid | GTPL6164 | 1021188-25-9 | (6E, 8Z)-5-oxooctadeca-6, 8-dienoic acid | SCHEMBL2784368 | DTXSID80858268 | PD047286 | CHEBI:137754 | Q27074003 | starbld0006357 | 5-Oxo-(6E,

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of OXE receptor

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC=CC=CC(=O)CCCC(=O)O
• IUPAC Name: (6E,8Z)-5-oxooctadeca-6,8-dienoic acid
• InChIKey: YVWMHFYOIJMUMN-HSINTONASA-N
• INCHI: 1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+
• Isomeric SMILES: CCCCCCCCC/C=C\C=C\C(=O)CCCC(=O)O
• Molecular Weight: 294.43
• Reaxy-Rn: 15801994
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15801994&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• Alternative Parents: Long-chain fatty acids Unsaturated fatty acids Enones Acryloyl compounds Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Octadecanoid - Long-chain fatty acid - Unsaturated fatty acid - Fatty acid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

OXER1 Tchem Oxoeicosanoid receptor 1 (1 Activities)

Discover Target: OXER1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 294.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 294.219 Da
• Monoisotopic Mass: 294.219 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1