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

CAS: 87984-82-5 Cat. No.: H341511 Formula: C₁₈H₃₀O₃ Peso molecolare: 294.4

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

Synonyms

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

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

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

Specifiche e purezza

Moligand™,≥98%,1mg/ml in ethanol

Condizioni di conservazione di stoccaggio

Protected from light,Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
    • Classe Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: 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).
• Sensibilità: air sensitive；light sensitive
• Indice di rifrazione: n20D1.50 (Predicted)
• Punto di ebollizione (°C): ~431.5° C at 760 mmHg (Predicted)
• Peso molecolare: 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