Calcium mupirocin dihydrate - ≥95% , Isoleucyl-tRNA synthetase inhibitor, CAS No.115074-43-6, Isoleucyl-tRNA synthetase inhibitor

CAS: 115074-43-6 Cat. No.: M342480 Molecular Weight: 1075.35 EC Number: 658-053-6 PubChem CID: 5282317

GRADE & PURITY ≥95%

Synonyms

Calcium mupirocin dihydrate | BRL-4910F | RG38I2P540 | BRL 4910F | Q27288106 | calcium;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate;dihydrate | Mupirocin ca

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Calcium mupirocin dihydrate | BRL-4910F | RG38I2P540 | BRL 4910F | Q27288106 | calcium;9-[(E)-4-[(2S, 3R, 4R, 5S)-3, 4-dihydroxy-5-[[(2S, 3S)-3-[(2S, 3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate;dihydrate | Mupirocin ca

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Isoleucyl-tRNA synthetase inhibitor

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763415
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763415
• Canonical Smiles: CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.O.O.[Ca+2]
• IUPAC Name: calcium;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate;dihydrate
• InChIKey: DDHVILIIHBIMQU-YJGQQKNPSA-L
• INCHI: 1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
• Isomeric SMILES: C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2]
• PubChem CID: 5282317
• Molecular Weight: 1075.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Hydroxy fatty acids Epoxy fatty acids Fatty acid esters Oxanes Dicarboxylic acids and derivatives Monosaccharides Enoate esters Secondary alcohols Carboxylic acid salts Oxacyclic compounds Carboxylic acids Dialkyl ethers Organic calcium salts Epoxides Organic oxides Carbonyl compounds Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Medium-chain fatty acid - Branched fatty acid - Epoxy fatty acid - Fatty acid ester - Heterocyclic fatty acid - Hydroxy fatty acid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Organic calcium salt - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Organic zwitterion - Organic oxide - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic salt - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

• Solubility: ≥100mg/mL in DMSO;≥100mg/mL in Ethanol;≥6mg/mL in H2O
• Sensitivity: sensitive to light
• Melt Point(°C): 125-137 °C
• Molecular Weight: 1075.300 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 32
• Exact Mass: 1074.57 Da
• Monoisotopic Mass: 1074.57 Da
• Topological Polar Surface Area: 300.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 689.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 16
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 5

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