Structure Information
Structure

Compound Identification

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1

InChIKey

InChIKey=DBRXOUCRJQVYJQ-CKNDUULBSA-N

Formula

C28H38O6

Mass

470.606

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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 - 5,6-epoxysteroid - Dihydropyranone - Oxepane - Cyclohexenone - Pyran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - 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

CHEBI:69120 : secondary alcohol - epoxide - enone - primary alcohol - delta-lactone - 27-hydroxy steroid - 4-hydroxy steroid - ergostanoid - withanolide
KEGG (C08841) : Steroids

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