Asperulosidic acid - ≥98% , CAS No.25368-11-0

CAS: 25368-11-0 Cat. No.: A463215 Fórmula: C₁₈H₂₄O₁₂ Peso molecular: 432.38 PubChem CID: 11968867

GRADE & PURITY ≥98%

Synonyms

(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | BDBM50202632 | AC-34118 | CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METH

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Description

Natural product derived from plant source.}

This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate

Specifications

Sinónimos

(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid | BDBM50202632 | AC-34118 | CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METH

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488197823
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197823
• Sorrisos canónicos: CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
• IUPAC Name: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• InChIKey: DGDWCRWJRNMRKX-DILZHRMZSA-N
• INCHI: 1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
• SMILES isoméricas: CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• PubChem CID: 11968867
• Peso molecular: 432.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Dicarboxylic acids and derivatives Oxanes Vinylogous esters Secondary alcohols Carboxylic acid esters Polyols Acetals Carboxylic acids Oxacyclic compounds Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Vinylogous ester - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Acetal - Carboxylic acid derivative - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO
• Sensibilidade: Light sensitive
• Peso molecular: 432.400 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 432.127 Da
• Monoisotopic Mass: 432.127 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 733.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1