1-O-hexadecyl-2-acetyl-sn-glycerol (HAG) - ≥99% , CAS No.77133-35-8

CAS: 77133-35-8 Cat. No.: O130789 Molecular Weight: 358.556

GRADE & PURITY ≥99%

Synonyms

CDA13335 | 1-hexadecyl-2-acetyl-sn-glycerol | SR-01000946545 | [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] acetate | 1-HEXADECYL-2-O-ACETYL-GLYCEROL | CHEBI:75936 | 1-O-HEXADECYL-2-O-ACETYL-SN-GLYCEROL | HMS3648P22 | C16-02:0 DG, 1-O-hexadecyl-2-acetyl-sn-gl

Storage

Room temperature

Shipped In

Normal

Application

228,229

Specifications

Synonyms

CDA13335 | 1-hexadecyl-2-acetyl-sn-glycerol | SR-01000946545 | [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] acetate | 1-HEXADECYL-2-O-ACETYL-GLYCEROL | CHEBI:75936 | 1-O-HEXADECYL-2-O-ACETYL-SN-GLYCEROL | HMS3648P22 | C16-02:0 DG, 1-O-hexadecyl-2-acetyl-sn-gl

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Protein Kinase C (PKC) Inhibitor. DAG analog. Active in vitro.

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C
• IUPAC Name: [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] acetate
• InChIKey: QTEHGUUSIIWOOW-NRFANRHFSA-N
• INCHI: 1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)C
• Molecular Weight: 358.556
• Reaxy-Rn: 6331808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6331808&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Diradylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Diradylglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-alkyl,2-acylglycerols
• Alternative Parents: Glycerol ethers Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1-alkyl,2-acylglycerol - Glycerol ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.
• External Descriptors: 1-alkyl-2-acetylglycerol

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

• Molecular Weight: 358.600 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 358.308 Da
• Monoisotopic Mass: 358.308 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1

References

1. Zhe-Ying Hu, Huan-Yu Sui, Qi-Feng Zhong, Lu Hu, Jie-Hua Shi, Shao-Liang Jiang, Liang Han.  (2024)  In vitro investigation of the binding characteristics of dacomitinib to human α 1-acid glycoprotein: Multispectral and computational modeling.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:38554689] [10.1016/j.saa.2024.124197]