Structure Information
Structure

Compound Identification

SMILES

COCC1=C(C)CC(OC1=O)C(CO)C1CCC2C3CC=C4CC(CC(=O)[C@]4(C)C3CC[C@]12C)S(O)(=O)=O

InChIKey

InChIKey=YMQKMFYTZQXMTQ-DOTXZWEJSA-N

Formula

C29H42O8S

Mass

550.71

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Subclass

Steroid lactones

Intermediate Tree Nodes

Not available

Direct Parent

Withanolides and derivatives

Alternative Parents

Molecular Framework

Aliphatic heteropolycyclic compounds

Substituents

Withanolide-skeleton - Hydroxy bile acid, alcohol, or derivatives - Monohydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 21-hydroxysteroid - Hydroxysteroid - 1-oxosteroid - Oxosteroid - Delta-5-steroid - Dihydropyranone - Pyran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid ester - Lactone - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organosulfur compound - Organic oxygen compound - Primary alcohol - Carbonyl group - Aldehyde - Aliphatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

External Descriptors

Not available

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