Compound Identification
SMILES
Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.OCC1(O)C2OC3(O)OC1C1C(O)NC(=N)NC1(C2O)C3O
InChIKey
InChIKey=IMLBEOIKETYOQN-UHFFFAOYSA-N
Formula
C17H20N6O15
Mass
548.374
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
-
Class
Diazanaphthalenes
-
Subclass
Benzodiazines
-
Level 5
Quinazolines
- Level 6 Tetrodotoxins
-
Level 5
Quinazolines
-
Subclass
Benzodiazines
-
Class
Diazanaphthalenes
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinazolines
Direct Parent
Tetrodotoxins
Alternative Parents
Nitrophenols Nitrobenzenes Nitroaromatic compounds Hydropyrimidines Monosaccharides Oxanes 1,3-dioxanes Tertiary alcohols Orthocarboxylic acid derivatives Secondary alcohols Guanidines Cyclic alcohols and derivatives Alkanolamines Azacyclic compounds Organic oxoazanium compounds Carboximidamides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Primary alcohols
Molecular Framework
Not available
Substituents
Tetrodotoxin-skeleton - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Phenol - Meta-dioxane - Monocyclic benzene moiety - Oxane - Benzenoid - Monosaccharide - 1,4,5,6-tetrahydropyrimidine - Hydropyrimidine - Cyclic alcohol - Tertiary alcohol - Guanidine - C-nitro compound - Organic nitro compound - Orthocarboxylic acid derivative - Secondary alcohol - Alkanolamine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboximidamide - Polyol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Primary alcohol - Alcohol - Aromatic 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