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]6C=CC[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
InChIKey
InChIKey=JQZZSWFXESQFCL-GLFXPMNXSA-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 Monosaccharides Oxanes Enoate esters Lactones Sulfoxides Amino acids Secondary alcohols Oxacyclic compounds Sulfinyl compounds Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Primary alcohols
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 - Dicarboxylic acid or derivatives - Pyran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Sulfoxide - Secondary alcohol - Lactone - Carboxylic acid ester - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxacycle - Organoheterocyclic compound - Ether - Sulfinyl compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Primary aliphatic amine - Primary amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary alcohol - 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