Structure Information
Structure

Compound Identification

SMILES

Br.OCC1(O)C2OC3(O)OC1C1C(O)NC(=N)NC1(C2O)C3O

InChIKey

InChIKey=XWTYFNNCKZPGFI-UHFFFAOYSA-N

Formula

C11H18BrN3O8

Mass

400.182

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organoheterocyclic compounds

Class

Diazanaphthalenes

Subclass

Benzodiazines

Intermediate Tree Nodes

Quinazolines

Direct Parent

Tetrodotoxins

Alternative Parents

1,3-dioxanes Oxanes Diazinanes Monosaccharides Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Orthocarboxylic acid derivatives Guanidines Alkanolamines Azacyclic compounds Carboximidamides Polyols Oxacyclic compounds Primary alcohols Organopnictogen compounds Hydrobromides Hydrocarbon derivatives Imines

Molecular Framework

Aliphatic heteropolycyclic compounds

Substituents

Tetrodotoxin-skeleton - Meta-dioxane - 1,3-diazinane - Monosaccharide - Oxane - Cyclic alcohol - Tertiary alcohol - Guanidine - Orthocarboxylic acid derivative - Secondary alcohol - Alkanolamine - Oxacycle - Azacycle - Polyol - Carboximidamide - Organooxygen compound - Organonitrogen compound - Alcohol - Imine - Hydrocarbon derivative - Organopnictogen compound - Hydrobromide - Organic nitrogen compound - Primary alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound

Description

This compound belongs to the class of organic compounds known as tetrodotoxins. These are compounds structurally characterized by the presence of the tetrodotoxin skeleton, which is based on 5,7-(epoxymethanooxy)quinazolin-10-olate moiety.

External Descriptors

Not available

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