5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid , CAS No.87173-80-6

CAS: 87173-80-6 Cat. No.: E1322936 Molecular Weight: 320.47 PubChem CID: 5283202

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

• pKa: pKa: 4.76 (Predicted)
• Ki Data: TRPV4: Ki= 150 nM

Names and Identifiers

• Canonical Smiles: CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O
• IUPAC Name: 4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
• InChIKey: VBQNSZQZRAGRIX-QNEBEIHSSA-N
• INCHI: 1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
• Isomeric SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1C(O1)CCCC(=O)O
• PubChem CID: 5283202
• Molecular Weight: 320.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Heterocyclic fatty acids
          • Level6 Epoxy fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Heterocyclic fatty acids
• Direct Parent: Epoxy fatty acids
• Alternative Parents: Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Epoxy fatty acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.
• External Descriptors: Epoxyeicosatrienoic acids

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

Chemical and Physical Properties

• Refractive Index: n20D1.50 (Predicted)
• Boil Point(°C): 57° C
• Molecular Weight: 320.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 320.235 Da
• Monoisotopic Mass: 320.235 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1