ContaminantDB: glibornuride

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:29:29 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM042991

Identification

Common Name

glibornuride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glutril	Kegg
N'-{3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}-N-(4-methylbenzenesulfonyl)carbamimidate	Generator
N'-{3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidate	Generator
N'-{3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}-N-(4-methylbenzenesulphonyl)carbamimidic acid	Generator
Gluborid	MeSH, HMDB
Glibornuride	MeSH, HMDB
1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulphonylurea	Generator

Chemical Formula

C₁₈H₂₆N₂O₄S

Average Molecular Mass

366.475 g/mol

Monoisotopic Mass

366.161 g/mol

CAS Registry Number

26944-48-9

IUPAC Name

N'-{3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}-N-(4-methylbenzenesulfonyl)carbamimidic acid

Traditional Name

glutril

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C

InChI Identifier

InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)

InChI Key

RMTYNAPTNBJHQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzenesulfonamide
Bornane monoterpenoid
Bicyclic monoterpenoid
Tosyl compound
Benzenesulfonyl group
Sulfonylurea
Toluene
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Secondary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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
logP	3.3	ChemAxon
pKa (Strongest Acidic)	5.85	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.26 m³·mol⁻¹	ChemAxon
Polarizability	38.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r00-2903000000-7d961da73691b3301811	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r2-0609000000-a4b0b6ff0b450b7a6836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-1900000000-33166f89b49ce442368c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9400000000-6b04d9ec028efd47c40c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0809000000-e56c71a9d482f00ce3e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-5bcd23b137065c5da1ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-5900000000-689a5e24608f2580bd7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0109000000-0264859661d0c9f0054b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9204000000-3b40f7a54039e8f9dbdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9832000000-a7df73719d25226b0a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-c2169bc445f247695221	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0912000000-99c77d96356eda108175	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-4900000000-8a3b88a264d5c81f0b25	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

HMDB0252745

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

31034

ChEBI ID

Not Available

PubChem Compound ID

33649

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

glibornuride (CHEM042991)

Structure for CHEM042991: glibornuride