Trimebutine maleate (CHEM018697)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:27:47 UTC
Update Date2016-11-09 01:15:51 UTC
Accession NumberCHEM018697
Identification
Common NameTrimebutine maleate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CerekinonKegg
(2Z)-But-2-enedioate; 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoateGenerator
(2Z)-But-2-enedioic acid; 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoic acidGenerator
Dimethyl-[2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoic acidGenerator
(2Z)-But-2-enedioate
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
(2Z)-But-2-enedioic acid
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoic acid
Chemical FormulaC26H33NO9
Average Molecular Mass503.548 g/mol
Monoisotopic Mass503.216 g/mol
CAS Registry Number34140-59-5
IUPAC Name(2Z)-but-2-enedioic acid; 2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
Traditional Namemaleic acid; trimebutine
SMILES[H]\C(=C(/[H])C(O)=O)C(O)=O.CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI KeyFSRLGULMGJGKGI-BTJKTKAUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • M-methoxybenzoic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic salt
  • Organic oxygen compound
  • Organonitrogen 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
Water Solubility0.019 g/LALOGPS
logP3.94ALOGPS
logP4.11ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)8.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.23 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity108.94 m³·mol⁻¹ChemAxon
Polarizability42.32 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-2900000000-5a20859b41355589d691Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-2900000000-7b27623035f9e2f6eb71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-fb65ab2f8170057ff46fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-fb65ab2f8170057ff46fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000090000-fb65ab2f8170057ff46fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-1fb276d869ab4dde5f4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-1fb276d869ab4dde5f4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000090000-1fb276d869ab4dde5f4eSpectrum
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 IDDBSALT001129
HMDB IDNot Available
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 ID5282423
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available