Compound Identification
SMILES
NC1=[NH+][C@@]23[C@@H](N1)[C@H](COC(=O)C1=CC=C(O)C=C1)N=C(N)N2C[C@H](OS([O-])(=O)=O)C3(O)O
InChIKey
InChIKey=LRNLMLCDWDXILE-VEABSNGSSA-N
Formula
C16H20N6O9S
Mass
472.43
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Saxitoxins, gonyautoxins, and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Saxitoxins, gonyautoxins, and derivatives
Alternative Parents
p-Hydroxybenzoic acid alkyl esters Imidazopyrimidines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl sulfates Sulfuric acid monoesters Hydropyrimidines Pyrrolidines Imidazolines Guanidines Carboxylic acid esters Tertiary amines Amino acids and derivatives 1,1-diols Carboximidamides Carbonyl hydrates Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Saxitoxin-gonyautoxin skeleton - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Imidazopyrimidine - Benzoic acid or derivatives - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Sulfate-ester - Sulfuric acid ester - Sulfuric acid monoester - Alkyl sulfate - Benzenoid - Monocyclic benzene moiety - 1,4,5,6-tetrahydropyrimidine - Hydropyrimidine - Pyrrolidine - Organic sulfuric acid or derivatives - 2-imidazoline - Amino acid or derivatives - Carboxylic acid ester - Guanidine - Tertiary amine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl hydrate - 1,1-diol - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Amine - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic zwitterion - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. These are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.
External Descriptors
Not available