Monopalmitin - ≥95% , CAS No.542-44-9

CAS: 542-44-9 Cat. No.: P136376 Molecular Weight: 330.51 Beilstein Registry Number: 2(4)1170 EC Number: 208-812-9 PubChem CID: 14900

GRADE & PURITY ≥95%

Synonyms

(+-)-palmitic acid alpha-monoglyceride | 1-Monopalmitin;Glyceryl palmitate ;1-Palmitoyl-rac-glycerol;1-Palmitoylglycerol | A870508 | FT-0673487 | Glycerides, C16-22 | 3-Palmitoyl-rac-glycerol | glycerol 1-monohexadecanoate | (+/-)-1-monopalmitin | 1-Monop

Storage

Room temperature

Shipped In

Normal

Overview

Monopalmitin is a glycerol esterified fatty acid, monoacylglycerol, found in lipid structures such as ceramides. Monopalmitin may be used as a substrate for the identification and differentiation of enzymes that hydrolyze or transfer monoacylglycerols such as neuropathy target esterase(s) and monoacylglycerol acyltransferase(s) (MAG).

Specifications

Synonyms

(+-)-palmitic acid alpha-monoglyceride | 1-Monopalmitin;Glyceryl palmitate ;1-Palmitoyl-rac-glycerol;1-Palmitoylglycerol | A870508 | FT-0673487 | Glycerides, C16-22 | 3-Palmitoyl-rac-glycerol | glycerol 1-monohexadecanoate | (+/-)-1-monopalmitin | 1-Monop

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488182040
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182040
• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OCC(CO)O
• IUPAC Name: 2,3-dihydroxypropyl hexadecanoate
• InChIKey: QHZLMUACJMDIAE-UHFFFAOYSA-N
• INCHI: 1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O
• WGK Germany: 1
• Alternate CAS: 19670-51-0
• PubChem CID: 14900
• Molecular Weight: 330.51
• Beilstein: 2(4)1170
• Reaxy-Rn: 1728235

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Monoradylglycerols
        • Level5 Monoacylglycerols
          • Level6 1-monoacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Monoradylglycerols
• Intermediate Tree Nodes: Monoacylglycerols
• Direct Parent: 1-monoacylglycerols
• Alternative Parents: Fatty acid esters Secondary alcohols Carboxylic acid esters 1,2-diols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
• External Descriptors: a monoacylglycerol

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(Human)

DLD-1 (17511 Activities)

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NCI-N87 (850 Activities)

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A2780 (11979 Activities)

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Human immunodeficiency virus 1 (70413 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 75 °C
• Molecular Weight: 330.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 330.277 Da
• Monoisotopic Mass: 330.277 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1