13-HpOTrE(r) , CAS No.121107-97-9

CAS: 121107-97-9 Cat. No.: H936613 Molecular Weight: 310.400

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.

Names and Identifiers

• Canonical Smiles: CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=O)O)OO
• IUPAC Name: (6Z,9Z,11E,13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
• InChIKey: LYFGXCQTRBQQMX-KYLWABQHSA-N
• INCHI: 1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1
• Molecular Weight: 310.400

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 Hydroperoxy fatty acids Unsaturated fatty acids Allylic hydroperoxides Peroxols Monocarboxylic acids and derivatives Carboxylic acids Alkyl hydroperoxides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Octadecanoid - Long-chain fatty acid - Hydroperoxy fatty acid - Fatty acid - Unsaturated fatty acid - Allylic hydroperoxide - Hydroperoxide - Carboxylic acid derivative - Alkyl hydroperoxide - Carboxylic acid - Peroxol - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 310.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 310.214 Da
• Monoisotopic Mass: 310.214 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1