Brassidic acid - ≥95% , CAS No.506-33-2

CAS: 506-33-2 Cat. No.: B350135 分子式: C₂₂H₄₂O₂ 分子量: 338.57

GRADE & PURITY ≥95%

Synonyms

(13E)-docos-13-enoic acid | NSC 59686 | SCHEMBL6297 | (E)-13-Docosenoic acid | DPUOLQHDNGRHBS-MDZDMXLPSA-N | Brassidic acid | CHEBI:165494 | DTXSID601015913 | starbld0026841 | BRASSIDICACID | (13E)-13-Docosenoic acid # | BRASSIDIC ACID [MI] | NSC59686 | N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

(13E)-docos-13-enoic acid | NSC 59686 | SCHEMBL6297 | (E)-13-Docosenoic acid | DPUOLQHDNGRHBS-MDZDMXLPSA-N | Brassidic acid | CHEBI:165494 | DTXSID601015913 | starbld0026841 | BRASSIDICACID | (13E)-13-Docosenoic acid # | BRASSIDIC ACID [MI] | NSC59686 | N

仕様と純度

≥95%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

• パブケム・シド: 504763451
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504763451
• カノニカル・スマイル: CCCCCCCCC=CCCCCCCCCCCCC(=O)O
• IUPAC Name: (E)-docos-13-enoic acid
• InChIKey: DPUOLQHDNGRHBS-MDZDMXLPSA-N
• INCHI: 1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
• 異性体SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
• 分子量: 338.57
• Reaxy-Rn: 1728048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1728048&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Very long-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Very long-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
• External Descriptors: Unsaturated fatty acids

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

化学的性質と物理的性質

• 溶解度: DMF: 100 mg/ml；DMSO: 100 mg/ml；Ethanol: 10 mg/ml；PBS (pH 7.2): 0.1 mg/ml
• 融点（°C）: 60° C
• 分子量: 338.600 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 338.318 Da
• Monoisotopic Mass: 338.318 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 284.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

参考文献

1. Hongxu Zhou, Qing Jiang, Xin He, Xian Fu, Jun-Yan Liu.  (2024)  A complementary method with PFBBr-derivatization based on GC-EI-MS platform for the simultaneous quantitation of short-, medium- and long -chain fatty acids in murine plasma and feces samples.  Analytical Methods,      [PMID:38562090] [10.1039/D3AY02271D]

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 506-33-2, the molecular formula is C22H42O2, and the molecular weight is 338.57 g/mol. InChIKey DPUOLQHDNGRHBS-MDZDMXLPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.