Caftaric Acid - ≥98% , CAS No.67879-58-7

CAS: 67879-58-7 Cat. No.: C347201 分子式: C₁₃H₁₂O₉ 分子量: 312.23 EC番号: 614-155-2

GRADE & PURITY ≥98%

Synonyms

Caftaric acid , HPLC Grade | Q-100761 | Caftaric acid, analytical standard | Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)- | Q5017207 | SCHEMBL16426394 | CAFTARIC ACID [USP-RS] | AC-34146 | Caftaric acid,

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

同義語

Caftaric acid , HPLC Grade | Q-100761 | Caftaric acid, analytical standard | Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)- | Q5017207 | SCHEMBL16426394 | CAFTARIC ACID [USP-RS] | AC-34146 | Caftaric acid,

仕様と純度

≥98%

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice

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

≥98%

名前と識別子

• パブケム・シド: 504764189
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504764189
• カノニカル・スマイル: C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O
• IUPAC Name: (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
• InChIKey: SWGKAHCIOQPKFW-JTNORFRNSA-N
• INCHI: 1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
• 異性体SMILES: C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
• 分子量: 312.23
• Reaxy-Rn: 6611538
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6611538&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Tricarboxylic acids and derivatives Styrenes Catechols Sugar acids and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Beta hydroxy acids and derivatives Monosaccharides Alpha hydroxy acids and derivatives Enoate esters Secondary alcohols Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Coumaric acid or derivatives - Tricarboxylic acid or derivatives - Styrene - Catechol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Sugar acid - Fatty acid ester - Phenol - Beta-hydroxy acid - Fatty acyl - Benzenoid - Hydroxy acid - Alpha-hydroxy acid - Monosaccharide - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

関連ターゲット（人間）

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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MT2 (2907 Activities)

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STAT5B Tchem Signal transducer and activator of transcription 5B (90 Activities)

Discover Target: STAT5B

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関連ターゲット（非人間）

Human immunodeficiency virus (3636 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 50 mg/mL (160.14 mM; Need ultrasonic)；H2O : 50 mg/mL (160.14 mM; Need ultrasonic)
• 感度: Light sensitive
• 分子量: 312.230 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 312.048 Da
• Monoisotopic Mass: 312.048 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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. Yi Hao, Ruixia Gao, Dechun Liu, Gaiyan He, Yuhai Tang, Zengjun Guo.  (2016)  Selective extraction and determination of chlorogenic acid in fruit juices using hydrophilic magnetic imprinted nanoparticles.  FOOD CHEMISTRY,      [PMID:26830581] [10.1016/j.foodchem.2016.01.004]