Structure Information
Structure

Compound Identification

SMILES

CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@@H](O)CCCCCCCCCCCCCCC1(C[C@H](C)OC1=O)S(=O)C1=CC=CC=C1

InChIKey

InChIKey=BKUKDUCIDKHNTK-OZLLLETRSA-N

Formula

C41H70O6S

Mass

691.07

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Lipids and lipid-like molecules

Class

Fatty Acyls

Subclass

Fatty alcohols

Intermediate Tree Nodes

Not available

Direct Parent

Annonaceous acetogenins

Alternative Parents

Molecular Framework

Aromatic heteromonocyclic compounds

Substituents

Annonaceae acetogenin skeleton - Phenyl sulfoxide - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Oxolane - Carboxylic acid ester - Lactone - Secondary alcohol - Sulfoxide - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Sulfinyl compound - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound

Description

This compound belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

External Descriptors

Not available

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