Thielavin B - ≥95%(LC/MS-UV) , CAS No.71950-67-9

CAS: 71950-67-9 Cat. No.: T463962 Formula: C₃₁H₃₄O₁₀ Molecular Weight: 566.6 PubChem CID: 155686

GRADE & PURITY ≥95%(LC/MS-UV)

Synonyms

Thielavin-B | 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid | Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from fungal source.}

Specifications

Synonyms

Thielavin-B | 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid | Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethyl

Specifications & Purity

≥95%(LC/MS-UV)

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.

Purity

≥95%(LC/MS-UV)

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)OC)C)OC)C)O)C)O
• IUPAC Name: 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• InChIKey: UULGWGARYDGVBM-UHFFFAOYSA-N
• INCHI: 1S/C31H34O10/c1-12-11-20(32)17(6)24(33)21(12)30(36)40-26-16(5)14(3)23(28(39-10)19(26)8)31(37)41-25-15(4)13(2)22(29(34)35)27(38-9)18(25)7/h11,32-33H,1-10H3,(H,34,35)
• Isomeric SMILES: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)OC)C)OC)C)O)C)O
• PubChem CID: 155686
• Molecular Weight: 566.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: p-Hydroxybenzoic acid esters o-Hydroxybenzoic acid esters O-methoxybenzoic acids and derivatives Salicylic acid and derivatives Phenol esters p-Xylenols Benzoic acids Tricarboxylic acids and derivatives p-Xylenes Benzoyl derivatives Anisoles Meta cresols Phenoxy compounds Resorcinols Ortho cresols Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - P-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - O-methoxybenzoic acid or derivatives - Benzoate ester - Phenol ester - Salicylic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - P-xylenol - Xylenol - Tricarboxylic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - M-cresol - P-xylene - O-cresol - Xylene - Phenol ether - Resorcinol - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxylic acid ester - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

• Solubility: DMSO: 1mg/mL
• x_refractive_index: n20D1.60 (Predicted)
• x_boil_point_char: 807.54° C at 760 mmHg (Predicted)
• Molecular Weight: 566.600 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 566.215 Da
• Monoisotopic Mass: 566.215 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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