Compound Identification
SMILES
C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)CC5OC6CC7O[C@@]8(C)C(O)CC(CC(=O)CCl)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=LLWZTLRNRYPFBO-XYILLWQMSA-N
Formula
C49H69ClO14
Mass
917.53
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 Monosaccharides Enoate esters Alpha-chloroketones Secondary alcohols Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Brevetoxin type b fragment - Dihydropyranone - Oxepane - Monosaccharide - Oxane - Pyran - Alpha-haloketone - Alpha-chloroketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Ether - Alkyl halide - Organic oxide - Alkyl chloride - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organochloride - 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