Tremulacin - ≥95% , CAS No.29836-40-6

CAS: 29836-40-6 Cat. No.: T1058240 EC Number: 634-815-3 PubChem CID: 442544

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate
• InChIKey: RCKCYCDBDYUIGM-LFMHJWGUSA-N
• INCHI: 1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1
• Isomeric SMILES: C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
• Alternate CAS: 29836-40-6
• PubChem CID: 442544
• MeSH Entry Terms: tremulacin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Benzoic acid esters Benzyloxycarbonyls Benzoyl derivatives Phenoxy compounds Phenol ethers Cyclohexenones Acyloins Oxanes Dicarboxylic acids and derivatives Tertiary alcohols Carboxylic acid esters Secondary alcohols Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Benzoate ester - Benzyloxycarbonyl - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Cyclohexenone - Acyloin - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Monosaccharide - Oxane - Tertiary alcohol - Ketone - Carboxylic acid ester - Cyclic ketone - Secondary alcohol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Acetal - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound
• Description: 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: glycoside

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: 528.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 528.163 Da
• Monoisotopic Mass: 528.163 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 869.000
• 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