5''-O-Syringoylkelampayoside A - ≥95% , CAS No.1014974-98-1

CAS: 1014974-98-1 Cat. No.: O1242381 PubChem CID: 24766792

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=CC(=C(C(=C4)OC)OC)OC)O)O)O)O
• IUPAC Name: [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• InChIKey: JXFLXUHEPVEMKK-UTDQSPDHSA-N
• INCHI: 1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C(=C4)OC)OC)OC)O)O)O)O
• PubChem CID: 24766792

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Phenolic glycosides Gallic acid and derivatives p-Hydroxybenzoic acid alkyl esters Disaccharides O-glycosyl compounds M-methoxybenzoic acids and derivatives Dimethoxybenzenes Methoxyphenols Anisoles Benzoyl derivatives Phenoxy compounds Alkyl aryl ethers Oxanes Tertiary alcohols Oxolanes Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydrolyzable tannin - Phenolic glycoside - Gallic acid or derivatives - O-glycosyl compound - Glycosyl compound - Disaccharide - M-methoxybenzoic acid or derivatives - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - M-dimethoxybenzene - Dimethoxybenzene - Benzoate ester - Methoxyphenol - Benzoic acid or derivatives - Phenol ether - Benzoyl - Methoxybenzene - Phenoxy compound - Anisole - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxane - Oxolane - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Ether - Polyol - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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: 658.600 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 14
• Exact Mass: 658.211 Da
• Monoisotopic Mass: 658.211 Da
• Topological Polar Surface Area: 231.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 931.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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