Compound Identification
SMILES
C[C@@H](O)[C@H](O)\C=C\C=C/C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(COC(=O)\C=C(/C)CCO)[C@]1(C)[C@]21CO1
InChIKey
InChIKey=NMFNSDQCZFJNKN-XCVHFJAXSA-N
Formula
C29H40O10
Mass
548.629
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
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Class
Prenol lipids
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Subclass
Sesquiterpenoids
- Level 5 Trichothecenes
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Subclass
Sesquiterpenoids
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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
Fatty alcohols Oxepanes Fatty acid esters Oxanes Dicarboxylic acids and derivatives Enoate esters Secondary alcohols 1,2-diols Oxacyclic compounds Epoxides Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Trichothecene skeleton - Fatty alcohol - Fatty acid ester - Oxepane - Dicarboxylic acid or derivatives - Oxane - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - 1,2-diol - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxirane - Ether - Oxacycle - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - 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