5-Heneicosylresorcinol - ≥95% , CAS No.70110-59-7

CAS: 70110-59-7 Cat. No.: H695827 Molecular Weight: 404.67 EC Number: 663-997-7

GRADE & PURITY ≥95%

Synonyms

5-HENEICOSYLRESORCINOL | 5-N-Heneicosylresorcinol | 5-henicosylbenzene-1,3-diol | 5-Heneicosyl-1,3-benzenediol | 1,3-Benzenediol, 5-heneicosyl- | 5-heneicosylbenzene-1,3-diol | orb1683443

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5-n-Heneicosylresorcinol (5-Heneicosylresorcinol) is an active n-alkyl(enyl)resorcinols (AR) occurring in cereal products from Colombia. Antifungal activity.

Specifications

Synonyms

5-HENEICOSYLRESORCINOL | 5-N-Heneicosylresorcinol | 5-henicosylbenzene-1, 3-diol | 5-Heneicosyl-1, 3-benzenediol | 1, 3-Benzenediol, 5-heneicosyl- | 5-heneicosylbenzene-1, 3-diol | orb1683443

Specifications & Purity

≥95%

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

Purity

≥95%

Product Properties

• ALogP: 12.3

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• IUPAC Name: 5-henicosylbenzene-1,3-diol
• InChIKey: BLHLKJLSYHEOGY-UHFFFAOYSA-N
• INCHI: 1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• Molecular Weight: 404.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 404.700 g/mol
• XLogP3: 12.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 20
• Exact Mass: 404.365 Da
• Monoisotopic Mass: 404.365 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 320.000
• 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