Compound Identification
SMILES
CC(=O)OC[C@]12[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]1(C)[C@]31CO1)C=C(C)C(=O)[C@H]2OC(C)=O
InChIKey
InChIKey=JUSGAIUQHMLLGP-SHOZVTKSSA-N
Formula
C21H26O10
Mass
438.429
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Prenol lipids
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Subclass
Sesquiterpenoids
- Level 5 Trichothecenes
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Subclass
Sesquiterpenoids
-
Class
Prenol lipids
-
Superclass
Lipids and lipid-like molecules
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Sesquiterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Trichothecenes
Alternative Parents
Tricarboxylic acids and derivatives Oxepanes Cyclohexenones Alpha-acyloxy ketones Oxanes Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Trichothecene skeleton - Tricarboxylic acid or derivatives - Cyclohexenone - Oxepane - Alpha-acyloxy ketone - Oxane - Cyclic alcohol - Carboxylic acid ester - Ketone - Cyclic ketone - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.
External Descriptors
Not available