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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:24 UTC
Update Date2019-07-23 06:17:58 UTC
HMDB IDHMDB0035174
Secondary Accession Numbers
  • HMDB35174
Metabolite 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
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, also known as 4-hydroxy-N-(2-diethylaminoethyl)benzamide or N-(2-(diethylamino)ethyl)-4-hydroxybenzamide hydrochloride, 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. [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 an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862678
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 Weight419.3836
Monoisotopic Molecular Weight419.100501903
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
CAS Registry Number198414-08-3
SMILES
CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O
InChI Identifier
InChI=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
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 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
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013814
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59441520
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .