Valnemulin HCl - 10mM in DMSO , CAS No.133868-46-9

CAS: 133868-46-9 Cat. No.: V421284 Molecular Weight: 601.28 EC Number: 685-606-9 PubChem CID: 60195218

GRADE & PURITY 10mM in DMSO

Synonyms

Valnemulin hydrochloride|133868-46-9|Valnemulin HCl|Econor|UNII-W1GDP58BNQ|W1GDP58BNQ|Valnemulin hydrochloride [MI]|DTXSID30158407|((2-((R)-2-Amino-3-methylbutyramido)-1,1-dimethylethyl)thio)acetic acid, 8-ester with (3aS,4R,5S,6S,8R,9R,9aR,10R)-octahydro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Valnemulin HCl is a broad-spectrum bacteriostatic agent inhibiting protein synthesis in bacteria by binding to the peptidyl transferase component of the 50S subunit of ribosomes.
An antibiotic for gastrointestinal disorders, which works by being a protein synthesis inhibitor

Specifications

Synonyms

Valnemulin hydrochloride | 133868-46-9 | Valnemulin HCl | Econor | UNII-W1GDP58BNQ | W1GDP58BNQ | Valnemulin hydrochloride [MI] | DTXSID30158407 | ((2-((R)-2-Amino-3-methylbutyramido)-1, 1-dimethylethyl)thio)acetic acid, 8-ester with (3aS, 4R, 5S, 6S, 8R, 9R, 9aR, 10R)-octahydro

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Valnemulin hydrochloride is a salt derived from valnemulin, and is a broad spectrum antibiotic used to control gastrointestinal infections. Valnemulin inhibits protein synthesis by binding to domain V of 23S RNA. Valnemulin targets primarily bacteria of t

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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.Cl
• 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;hydrochloride
• InChIKey: MFBPRQKHDIVLOJ-AFFLPQGKSA-N
• INCHI: 1S/C31H52N2O5S.ClH/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);1H/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.Cl
• PubChem CID: 60195218
• Molecular Weight: 601.28

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 Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pleuromutilin - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Dialkylthioether - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - 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

Associated Targets(non-human)

Pasteurella multocida (1166 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 601.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 600.336 Da
• Monoisotopic Mass: 600.336 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 969.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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