ContaminantDB: Gonyautoxin IV

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:55:25 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027703

Identification

Common Name

Gonyautoxin IV

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidate	Generator
{[5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidate	Generator
{[5,10,10-trihydroxy-2,6-diimino-9-(sulphooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid	Generator

Chemical Formula

C₁₀H₁₇N₇O₉S

Average Molecular Mass

411.350 g/mol

Monoisotopic Mass

411.081 g/mol

CAS Registry Number

64296-26-0

IUPAC Name

{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

Traditional Name

[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-hexahydropyrrolo[1,2-c]purin-4-yl]methoxycarboximidic acid

SMILES

[H]N=C1N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC2C(COC(O)=N)N1O

InChI Identifier

InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/b12-7+

InChI Key

CETRDCWBMBILAL-KPKJPENVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

Saxitoxin-gonyautoxin skeleton
Alkaloid or derivatives
Imidazopyrimidine
Sulfuric acid ester
Alkyl sulfate
N-hydroxyguanidine
Sulfate-ester
Sulfuric acid monoester
1,3-diazinane
Pyrrolidine
Organic sulfuric acid or derivatives
Imidazolidine
Guanidine
Azacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Carboximidic acid derivative
Carbonyl hydrate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-8.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	10.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	255.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.9 m³·mol⁻¹	ChemAxon
Polarizability	34.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2009600000-5bd70d0c7323125dc4a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w93-1049000000-32fd5080f106be27748c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01oy-9030000000-e35b154cd167754ef1c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9002100000-2e600e9ec3735e4b8979	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9002000000-fb621e4e590b8e9d6d65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9120000000-5823afe405114b8d148d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Gonyautoxin IV (CHEM027703)

Structure for CHEM027703: Gonyautoxin IV