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Gadobutrol

July 24, 2017
Common Name

Gadobutrol Description

Gadobutrol is only found in individuals that have used or taken this drug.It is a contrast agent used in magnetic resonance imaging (MRI). Structure

MOLSDFPDBSMILESInChI

Synonyms

Value Source GadavistKegg Gadolinium-do3a-butriolMeSH GD-DO3a-butriolMeSH

Chemical Formlia

C18H31GdN4O9 Average Molecliar Weight

604.71 Monoisotopic Molecliar Weight

605.133204143 IUPAC Name

gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate Traditional Name

gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate CAS Registry Number

138071-82-6 SMILES

[Gd+3].OCC(O)C(CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

InChI Identifier

InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3

InChI Key

ZPDFIIGFYAHNSK-UHFFFAOYSA-K Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Alpha amino acids Alternative Parents

  • Tricarboxylic acids and derivatives
  • 1,3-aminoalcohols
  • Trialkylamines
  • Secondary alcohols
  • 1,2-aminoalcohols
  • Amino acids
  • Carboxylic acid salts
  • Polyols
  • Azacyclic compounds
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Organic oxides
  • Carbonyl compounds
  • Organic salts
  • Organic zwitterions
  • Organopnictogen compounds
  • Primary alcohols

    • Substituents

  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • 1,3-aminoalcohol
  • 1,2-aminoalcohol
  • Carboxylic acid salt
  • Amino acid
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid
  • Polyol
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Alcohol
  • Organic salt
  • Organic zwitterion
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

    Not Available Application

  • Pharmaceutical

    • Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility35.2 mg/mLALOGPS logP-0.47ALOGPS logP-9.2ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)1.54ChemAxon pKa (Strongest Basic)9.95ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count13ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area194.04 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity141.06 m3·mol-1ChemAxon Polarizability43.45 Å3ChemAxon Number of Rings1ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

    Not Available Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB06703

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB06703

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB06703 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    26330337 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Gadobutrol NuGOwiki Link

    HMDB15649 Metagene Link

    HMDB15649 METLIN ID

    Not Available PubChem Compound

    15814656 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Niclosamide

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Kunnemeyer J, Terborg L, Nowak S, Scheffer A, Telgmann L, Tokmak F, Gunsel A, Wiesmuller G, Reichelt S, Karst U: Speciation analysis of gadolinium-based MRI contrast agents in blood plasma by hydrophilic interaction chromatography/electrospray mass spectrometry. Anal Chem. 2008 Nov 1;80(21):8163-70. doi: 10.1021/ac801264j. Epub 2008 Sep 27. [PubMed:18821778 ]
    2. Wack C, Steger-Hartmann T, Mylecraine L, Hofmeister R: Toxicological safety evaluation of gadobutrol. Invest Radiol. 2012 Nov;47(11):611-23. doi: 10.1097/RLI.0b013e318263f128. [PubMed:23011188 ]
    3. Scott LJ: Gadobutrol: a review of its use for contrast-enhanced magnetic resonance imaging in adults and children. Clin Drug Investig. 2013 Apr;33(4):303-14. doi: 10.1007/s40261-013-0066-0. [PubMed:23435930 ]

    PMID: 26235950

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