(2R,3S)-glycosmisic acid , CAS No.443908-19-8

CAS: 443908-19-8 Cat. No.: R1242405 PubChem CID: 38356815

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)O
• IUPAC Name: (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
• InChIKey: FHYQIQMSODIFCP-WARYXCEBSA-N
• INCHI: 1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
• Isomeric SMILES: COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
• PubChem CID: 38356815
• MeSH Entry Terms: 2-(3-methoxy-4-hydroxyphenyl)-3-hydroxymethyl-5-carboxyethylene-7-methoxy-2,3-dihydrobenzofuran;spicatolignan B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Lignans, neolignans and related compounds Coumaric acids and derivatives Cinnamic acids Methoxyphenols Coumarans Benzofurans Styrenes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Neolignan skeleton - Coumaric acid or derivatives - Cinnamic acid or derivatives - Cinnamic acid - Methoxyphenol - Coumaran - Benzofuran - Phenoxy compound - Styrene - Anisole - Phenol ether - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic oxide - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 372.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 372.121 Da
• Monoisotopic Mass: 372.121 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 536.000
• 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