Compound Identification
SMILES
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(CO)CS(=O)C[C@H](N)C(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=JQZZSWFXESQFCL-NZNVUQSTSA-N
Formula
C53H79NO17S
Mass
1034.27
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
L-alpha-amino acids Dihydropyranones Oxepanes Dicarboxylic acids and derivatives Oxanes Monosaccharides Enoate esters Secondary alcohols Amino acids Sulfoxides Lactones Carboxylic acids Sulfinyl compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Monoalkylamines Organic oxides
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Brevetoxin type b fragment - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Oxepane - Dihydropyranone - Oxane - Monosaccharide - Pyran - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid - Sulfoxide - Secondary alcohol - Amino acid or derivatives - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Dialkyl ether - Organoheterocyclic compound - Sulfinyl compound - Ether - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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