ContaminantDB: Gadopentetate dimeglumine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:58 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022184

Identification

Common Name

Gadopentetate dimeglumine

Class

Small Molecule

Description

A complex of gadolinium with a chelating agent, diethylenetriamine penta-acetic acid (DTPA see pentetic acid), that is given to enhance the image in cranial and spinal MRIs. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706)

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate	ChEBI
Dimeglumine-gadolinium-dtpa	ChEBI
Gadopentetic acid dimeglumine salt	ChEBI
Magnevist	ChEBI
Meglumine gadopentetate	ChEBI
Diethylenetriaminepentaacetate dimeglumine salt gadolinium chelate	Generator
Diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelic acid	Generator
Gadopentetate dimeglumine salt	Generator
Meglumine gadopentetic acid	Generator
Gadopentetate	Generator
Gadopentetic acid dimeglumine	Generator
DTPA, gadolinium	MeSH
GD-DTPA	MeSH
Magnevist enteral	MeSH
Berlex brand OF gadopentetate dimeglumine	MeSH
Dimeglumine, gadopentetate	MeSH
Gadolinium dtpa	MeSH
Gadolinium dtpa dimeglumine	MeSH
Gadolinium dtpa dimeglumine salt	MeSH
GD DTPA	MeSH
Schering brand OF gadopentetate dimeglumine	MeSH
Dimeglumine, gadolinium dtpa	MeSH
Gadolinium dtpa disodium salt	MeSH
Magnograf	MeSH
Magnograf enteral	MeSH
Diethylenetriaminepenta-acetic acid, gadolinium	MeSH
Gadolinium diethylenetriaminepenta acetic acid	MeSH
Gadolinium diethylenetriaminepenta-acetic acid	MeSH
Gadopentetic acid	MeSH
Juste brand OF gadopentetate dimeglumine	MeSH
Gadopentetate dimeglumine	MeSH

Chemical Formula

C₂₈H₅₄GdN₅O₂₀

Average Molecular Mass

938.000 g/mol

Monoisotopic Mass

938.260 g/mol

CAS Registry Number

86050-77-3

IUPAC Name

gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate

Traditional Name

gadolinium(3+) ion H2dtpa bis(N-methyl-D(-)-glucamine)

SMILES

[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O

InChI Identifier

InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

InChI Key

LGMLJQFQKXPRGA-VPVMAENOSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Hexose monosaccharide
Monosaccharide
1,3-aminoalcohol
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Polyol
Secondary amine
Organic oxygen compound
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Primary alcohol
Organic zwitterion
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

gadolinium coordination entity (CHEBI:31797 )

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	-6.4	ChemAxon
pKa (Strongest Acidic)	0.094	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	204.71 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	118.96 m³·mol⁻¹	ChemAxon
Polarizability	34.17 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

Not Available

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

DB00789

HMDB ID

HMDB0014927

FooDB ID

FDB005174

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

Gadopentetic acid

Chemspider ID

Not Available

ChEBI ID

31797

PubChem Compound ID

55466

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

Gadopentetate dimeglumine (CHEM022184)

Structure for CHEM022184: Gadopentetate dimeglumine