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
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Steroids and steroid derivatives
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Subclass
Steroid lactones
- Level 5 Withanolides and derivatives
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Subclass
Steroid lactones
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Class
Steroids and steroid derivatives
-
Superclass
Lipids and lipid-like molecules
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
Monohydroxy bile acids, alcohols and derivatives 21-hydroxysteroids Oxosteroids Delta-5-steroids Dihydropyranones Sulfonyls Alkanesulfonic acids Organosulfonic acids Enoate esters Lactones Ketones Monocarboxylic acids and derivatives Dialkyl ethers Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aldehydes
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