Valnemulin , CAS No.101312-92-9

CAS: 101312-92-9 Cat. No.: V1418143 EC Number: 118-435-0 PubChem CID: 9850878

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Valnemulin is an orally active broad-spectrum antibiotic against Gram-negative and Gram-positive bacteria, anaerobic bacteria, Mycoplasma, and Spirochetes. Valnemulin ameliorates enteric diseases, acute polyarthritis and enzootic pneumonia in pigs. Valnemulin exhibits anti-inflammatory efficacy against lipopolysaccharide -induced lung injury.

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: CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C
• IUPAC Name: [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
• InChIKey: LLYYNOVSVPBRGV-MVNKZKPCSA-N
• INCHI: 1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C
• PubChem CID: 9850878

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids
        • Level5 Mutilane diterpenoids
          • Level6 Mutilin derivatives
            • Level7 Pleuromutilin and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Mutilane diterpenoids - Mutilin derivatives
• Direct Parent: Pleuromutilin and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides N-acyl amines Secondary carboxylic acid amides Secondary alcohols Ketones Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pleuromutilin - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty acyl - Fatty amide - N-acyl-amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Dialkylthioether - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.
• 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