[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI (CHEM029108)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:56:10 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029108
Identification
Common Name[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI
ClassSmall Molecule
Description[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI is a maillard product from reaction of L-alanine and 2-Furancarboxaldehyde FTR29-Z
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetate, 9ciGenerator
4-Hydroxy-N-(2-diethylaminoethyl)benzamideHMDB
N-(2-(diethylamino)Ethyl)-4-hydroxybenzamide hydrochlorideHMDB
P-Hydroxy-N-(2-diethylaminoethyl)benzamide hydrochlorideHMDB
2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoateGenerator
Chemical FormulaC23H17NO7
Average Molecular Mass419.384 g/mol
Monoisotopic Mass419.101 g/mol
CAS Registry Number198414-08-3
IUPAC Name2-[(2E)-5-(furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid
Traditional Name2-[(5E)-2-(furan-2-yl)-3-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-5-(furan-2-ylmethylidene)-4-oxopyrrol-1-yl]propanoic acid
SMILESCC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O
InChI IdentifierInChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+
InChI KeyWKLHCENPFNYZSQ-DARJFKRNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Furan
  • Pyrroline
  • Vinylogous amide
  • Heteroaromatic compound
  • Amino acid
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid
  • Enamine
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
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 Solubility0.023 g/LALOGPS
logP3.29ALOGPS
logP2.36ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area114.1 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.95 m³·mol⁻¹ChemAxon
Polarizability41.33 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vo-4149100000-bb0d8893300f4a312258Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9327500000-d6df714ac43a931a4889Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009800000-1f54973bdf1ea604d5d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2129100000-cd1cf8d7efbc24e98b6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2129000000-da317b6ccee2673e4f98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0002900000-619a806b7833bca918bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v4j-2194200000-c5d437d80acf86fdf486Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00rf-9343000000-dfbe802e6925d43977e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0009800000-e1fcc41ce51a5eff8debSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0009000000-ccf153c7703c891eb1baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0019000000-5bd9b8c892ce4a32df87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-920f9e6e9922687d5a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009300000-6d8ca177115c6a7900bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-1029000000-4e53cc76a5353b8f1205Spectrum
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 IDNot Available
HMDB IDHMDB0035174
FooDB IDFDB013814
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013864
ChEBI IDNot Available
PubChem Compound ID59441520
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.