Salviaflaside - Moligand™, ≥98% , CAS No.178895-25-5

CAS: 178895-25-5 Cat. No.: S664589 分子式: C₂₄H₂₆O₁₃ 分子量: 522.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6- | (hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid | (R-(E))-alpha-((3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4- | di

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

概要

Salviaflaside is a main bioactive component of Spica Prunellae.

Specifications

同義語

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6- | (hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid | (R-(E))-alpha-((3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4- | di

仕様と純度

Moligand™, ≥98%

保管条件

Store at 2-8°C,Protected from light

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。

等級

Moligand™

純度

≥98%

名前と識別子

• パブケム・シド: 528771818
• カノニカル・スマイル: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
• InChIKey: DSMWJDJWYGMEBO-PRFRQLEPSA-N
• INCHI: 1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1
• 異性体SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• 分子量: 522.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Cinnamic acid esters Coumaric acids and derivatives Hexoses O-glycosyl compounds Phenylpropanoic acids Catechols Styrenes Phenol ethers Phenoxy compounds Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Oxanes Enoate esters Secondary alcohols Polyols Carboxylic acids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hexose monosaccharide - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - O-glycosyl compound - 3-phenylpropanoic-acid - Phenoxy compound - Catechol - Phenol ether - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Dicarboxylic acid or derivatives - Monosaccharide - Fatty acyl - Oxane - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Oxacycle - Acetal - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• 感度: Light sensitive；Moisture sensitive
• 分子量: 522.500 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 522.137 Da
• Monoisotopic Mass: 522.137 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 791.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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