13(S)-HOTrE - ≥98%, 1mg/ml in Ethanol , CAS No.87984-82-5

CAS: 87984-82-5 Cat. No.: H341511 Summenformel: C₁₈H₃₀O₃ Molekulargewicht: 294.4

GRADE & PURITY Moligand™, ≥98%, 1mg/ml in ethanol

Synonyms

13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

13(S)-HOTrE ist das 15-LO-Produkt der Linolensäure und wurde in Membranen und auch als Cholesterinester im Zusammenhang mit den Läsionen der Atherosklerose nachgewiesen. 13(S)-HOTrE wurde in den Biomembranen von Sojabohnen gefunden, die 15-LO ausgesetzt waren.

Specifications

Synonyme

13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid

Spezifikationen & Reinheit

≥98%, 1mg/ml in Ethanol

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCC=CCC(C=CC=CCCCCCCCC(=O)O)O

IUPAC Name

(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

InChIKey

KLLGGGQNRTVBSU-FQSPHKRJSA-N

INCHI

1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1

Isomere SMILES

CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O

Molekulargewicht

294.4

Reaxy-Rn

11117766

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11117766&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• 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: Octadecanoid - 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
• Beschreibung: 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: Other Octadecanoids

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (0.8 mg/ml at 25.0° C), DMSO (~50 mg/ml), DMF (~50 mg/ml), and PBS PH 7.2 (~1 mg/ml).
• Empfindlichkeit: air sensitive；light sensitive
• Brechungsindex: n20D1.50 (Predicted)
• Siedepunkt (°C): ~431.5° C at 760 mmHg (Predicted)
• Molekulargewicht: 294.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 294.219 Da
• Monoisotopic Mass: 294.219 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 329.000
• 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