ContaminantDB: Gusperimus trihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:40:33 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019982

Identification

Common Name

Gusperimus trihydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Gusperimus hydrochloride	Kegg
Spanidin	Kegg
N-[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)(hydroxy)methyl]-7-carbamimidamidoheptanimidate trihydrochloride	Generator
Gusperimus trihydrochloride	KEGG
15-Deoxyspergualin	MeSH
Deoxyspergualin	MeSH
Gusperimus, (+-)-isomer	MeSH
NKT-01	MeSH
1-amino-19-guanidino-11-Hydroxy-4,9,12-triazanonadecane-10,13-dione	MeSH
Gusperimus	MeSH

Chemical Formula

C₁₇H₄₀Cl₃N₇O₃

Average Molecular Mass

496.900 g/mol

Monoisotopic Mass

495.226 g/mol

CAS Registry Number

85468-01-5

IUPAC Name

N-[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)(hydroxy)methyl]-7-carbamimidamidoheptanimidic acid trihydrochloride

Traditional Name

gusperimus trihydrochloride

SMILES

Cl.Cl.Cl.NCCCNCCCCN=C(O)C(O)N=C(O)CCCCCCNC(N)=N

InChI Identifier

InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H

InChI Key

AXSPHUWXYSZPBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Alkanolamine
Secondary aliphatic amine
Secondary amine
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Hydrochloride
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.22 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-5.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-6.1	ChemAxon
pKa (Strongest Basic)	13.12	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	185.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	116.79 m³·mol⁻¹	ChemAxon
Polarizability	43.68 Å³	ChemAxon
Number of Rings	0	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	splash10-0002-0000900000-e4a51758329126da90f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000900000-e4a51758329126da90f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000900000-e4a51758329126da90f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-8bd5fdb988c9b67f69cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-8bd5fdb988c9b67f69cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000900000-8bd5fdb988c9b67f69cc	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

55361

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

Gusperimus trihydrochloride (CHEM019982)

Structure for CHEM019982: Gusperimus trihydrochloride