Gadobenate Dimeglumine (CHEM022173)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:22:41 UTC
Update Date2016-11-09 01:17:26 UTC
Accession NumberCHEM022173
Identification
Common NameGadobenate Dimeglumine
ClassSmall Molecule
Description
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Meglumine gadobenateKegg
MultihanceKegg
Meglumine gadobenic acidGenerator
Gadobenic acid dimeglumineGenerator
Gadobenic acidHMDB
Gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 4-carboxy-8,11-bis(carboxylatomethyl)-5-(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-Oic acidGenerator
Chemical FormulaC36H62GdN5O21
Average Molecular Mass1058.150 g/mol
Monoisotopic Mass1058.318 g/mol
CAS Registry Number113662-23-0
IUPAC Namegadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 8-(carboxylatomethyl)-5,11-bis(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate
Traditional Namegadolinium(3+) ion bis(N-methyl-D(-)-glucamine) 8-(carboxylatomethyl)-5,11-bis(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate
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)C(COCC1=CC=CC=C1)C([O-])=O)CC([O-])=O)CC([O-])=O
InChI IdentifierInChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChI KeyOCDAWJYGVOLXGZ-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPentacarboxylic acids and derivatives
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pentacarboxylic acid or derivatives
  • Hexose monosaccharide
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Benzylether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • 1,3-aminoalcohol
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Secondary amine
  • Polyol
  • Carboxylic acid
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Amine
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Organic zwitterion
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-4.1ChemAxon
pKa (Strongest Acidic)0.085ChemAxon
pKa (Strongest Basic)9.58ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area213.94 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity154.36 m³·mol⁻¹ChemAxon
Polarizability48.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001794
HMDB IDHMDB0014881
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID197281
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available