12-Hydroxyeicosapentaenoic acid, (12R)- , CAS No.109430-12-8

CAS: 109430-12-8 Cat. No.: H1012026 Peso molecular: 318.400

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CC/C=C\C/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
• IUPAC Name: (5Z,8Z,10E,12R,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
• InChIKey: MCRJLMXYVFDXLS-IHWYZUJNSA-N
• INCHI: 1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
• Peso molecular: 318.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Eicosanoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyeicosapentaenoic acids
• Alternative Parents: Long-chain fatty acids Hydroxy fatty acids Unsaturated fatty acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydroxyeicosapentaenoic acid - Long-chain fatty acid - Hydroxy fatty acid - Fatty acid - Unsaturated fatty acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound 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.
• External Descriptors: Hydroxy/hydroperoxyeicosapentaenoic 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

Propiedades químicas y físicas

• Peso molecular: 318.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 318.219 Da
• Monoisotopic Mass: 318.219 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 5
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 5
• Covalently-Bonded Unit Count: 1