parishin E - ≥98% , CAS No.952068-57-4

CAS: 952068-57-4 Cat. No.: P664516 EC 번호: 111-906-1 PubChem CID: 91973797

등급 & 순도 ≥98%

Storage

Room temperature

Shipped In

Normal

사양

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

정식 스마일

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O

IUPAC Name

2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid

InChIKey

XAIUTKHLNZBMEG-HUNOYVTQSA-N

INCHI

1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

이성체 SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

PubChem CID

91973797

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Benzyloxycarbonyls Tricarboxylic acids and derivatives Phenoxy compounds Phenol ethers Fatty acid esters Alpha hydroxy acids and derivatives Oxanes Tertiary alcohols Secondary alcohols Carboxylic acid esters Acetals Polyols Oxacyclic compounds Carboxylic acids Primary alcohols Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Benzyloxycarbonyl - Tricarboxylic acid or derivatives - Phenoxy compound - Phenol ether - Fatty acid ester - Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Fatty acyl - Oxane - Benzenoid - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 460.400 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 460.122 Da
• Monoisotopic Mass: 460.122 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 662.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 952068-57-4. InChIKey XAIUTKHLNZBMEG-HUNOYVTQSA-N.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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.