5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone (CHEM034447)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:55:30 UTC
Update Date2016-11-09 01:21:07 UTC
Accession NumberCHEM034447
Identification
Common Name5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone
ClassSmall Molecule
Description5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone is produced by Fusarium equiseti.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H17NO4
Average Molecular Mass275.300 g/mol
Monoisotopic Mass275.116 g/mol
CAS Registry Number162287-97-0
IUPAC Name5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-1-benzopyran-4-one
SMILESCC1(C)CC(=O)C2=C(O1)C=CC(C(=O)\C=C\CO)=C2N
InChI IdentifierInChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+
InChI KeyFQWVFPQMOJOLSZ-ONEGZZNKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Vinylogous amide
  • Ketone
  • Ether
  • Oxacycle
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.18 g/LALOGPS
logP2.24ALOGPS
logP1.9ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
pKa (Strongest Basic)0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability29.47 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1190000000-4d77bfe7d832595c0614Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00gi-9243000000-3d5d368291fcd17faa60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1090000000-fd5305d8ddcc473809c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-3090000000-be2f6a250733144747a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9220000000-11849690e678f4daa60cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-7ba0128ecf797a8c5338Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-2290000000-3eb237bd9eaf7517116cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-6920000000-cd62c03d8a4bb2a9acbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0090000000-49a1a8577078e46f5104Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0980000000-064aed188f6606536a4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-1950000000-21926900970b3507a882Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-e44492a9d92cb07b078dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00o3-0190000000-2bb5427a7075f99aa06fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-1920000000-cf0cb04775a97399b998Spectrum
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 IDHMDB0041329
FooDB IDFDB021252
Phenol Explorer IDNot Available
KNApSAcK IDC00055099
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777559
ChEBI ID174629
PubChem Compound ID15225569
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.