Avenanthramide C - ≥98% , CAS No.116764-15-9

CAS: 116764-15-9 Cat. No.: A1337505 分子式: C₁₆H₁₃NO₆ 分子量: 315.28 EC番号: 806-389-0

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

仕様と純度

≥98%

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。

アクションタイプ

ACTIVATOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O
• IUPAC Name: 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
• InChIKey: IDUUXROOZBOOPH-QHHAFSJGSA-N
• INCHI: 1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
• 分子量: 315.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Hydroxycinnamic acids
          • Level6 Avenanthramides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Hydroxycinnamic acids
• Direct Parent: Avenanthramides
• Alternative Parents: N-cinnamoylanthranilic acids Acylaminobenzoic acid and derivatives Hydroxybenzoic acid derivatives Anilides Benzoic acids N-arylamides Styrenes Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Avenanthramide - N-cinnamoylanthranilic acid - Acylaminobenzoic acid or derivatives - Cinnamic acid amide - Hydroxybenzoic acid - Anilide - Benzoic acid or derivatives - Benzoic acid - Styrene - N-arylamide - Catechol - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as avenanthramides. These are a group of phenolic alkaloids consisting of conjugate of three phenylpropanoids (ferulic, caffeic, or p-coumaric acid) and anthranilic acid.
• 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

化学的性質と物理的性質

• 分子量: 315.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 315.074 Da
• Monoisotopic Mass: 315.074 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• 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