Aquastatin A - ≥98% , CAS No.153821-50-2

CAS: 153821-50-2 Cat. No.: A987955 PubChem CID: 192651

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O
• IUPAC Name: 2-hydroxy-4-[2-hydroxy-6-pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-6-methylbenzoic acid
• InChIKey: PAQGKQJWHLLQLF-DIARTVEHSA-N
• INCHI: 1S/C36H52O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18-25(47-36-33(42)32(41)31(40)28(21-37)48-36)20-27(39)30(23)35(45)46-24-17-22(2)29(34(43)44)26(38)19-24/h17-20,28,31-33,36-42H,3-16,21H2,1-2H3,(H,43,44)/t28-,31+,32+,33-,36-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O
• Alternate CAS: 153821-50-2
• PubChem CID: 192651
• MeSH Entry Terms: aquastatin A

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: Depsides and depsidones Phenolic glycosides Hexoses o-Hydroxybenzoic acid esters O-glycosyl compounds Phenol esters Salicylic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Oxanes Vinylogous acids Secondary alcohols Carboxylic acid esters Polyols Acetals Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydrolyzable tannin - Depside backbone - Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - O-hydroxybenzoic acid ester - Glycosyl compound - Phenol ester - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoate ester - Benzoic acid or derivatives - Benzoic acid - Phenol ether - Phenoxy compound - M-cresol - Benzoyl - Toluene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Monosaccharide - Oxane - Vinylogous acid - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Polyol - Acetal - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - 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: 676.800 g/mol
• XLogP3: 9.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 21
• Exact Mass: 676.346 Da
• Monoisotopic Mass: 676.346 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 935.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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