Compound Identification
SMILES
[Na+].C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C(=O)NCCS([O-])(=O)=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
InChIKey
InChIKey=AIUZUFIAZRRLRS-IYZGTEOLSA-M
Formula
C52H74NNaO17S
Mass
1040.2
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Brevetoxins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Brevetoxins and derivatives
Alternative Parents
Oxepanes Dihydropyranones Oxanes Fatty amides Monosaccharides Sulfonyls Alkanesulfonic acids Organosulfonic acids Enoate esters Secondary carboxylic acid amides Secondary alcohols Lactones Oxacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Organic oxides Organic sodium salts Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic cations
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Brevetoxin type b fragment - Dihydropyranone - Oxepane - Fatty amide - Monosaccharide - Oxane - Pyran - Fatty acyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Carboxamide group - Carboxylic acid ester - Lactone - Secondary alcohol - Secondary carboxylic acid amide - Organoheterocyclic compound - Organic alkali metal salt - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Alcohol - Organic cation - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin).
External Descriptors
Not available