Compound Identification
SMILES
[Na+].CC(CC1=CC=C(Cl)C=C1)(OC1=CC=C(C=C1)C1CCSCC1)C([O-])=O
InChIKey
InChIKey=GGBDRGVWQKPYTN-UHFFFAOYSA-M
Formula
C21H22ClNaO3S
Mass
412.9
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Lignans, neolignans and related compounds
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Not available
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Lignans, neolignans and related compounds
Alternative Parents
Phenylpropanoic acids Phenoxyacetic acid derivatives Phenylpropanes Phenol ethers Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Aryl chlorides Thianes Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Neolignan skeleton - Phenoxyacetate - 3-phenylpropanoic-acid - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiane - Carboxylic acid salt - Organic metal halide - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Thioether - Hydrocarbon derivative - Organic sodium salt - Carbonyl group - Organic salt - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
External Descriptors
Not available