Formylfusarochromanone (CHEM032308)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:17:55 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032308
Identification
Common NameFormylfusarochromanone
ClassSmall Molecule
DescriptionFormylfusarochromanone is produced by Fusarium equiseti.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2-Dimethyl-5-amino-6-(3'-N-formyl-4'-O-hydroxybutyryl)-4-chromoneHMDB
N-[4-(5-Amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]carboximidateGenerator
Chemical FormulaC16H20N2O5
Average Molecular Mass320.340 g/mol
Monoisotopic Mass320.137 g/mol
CAS Registry Number136685-28-4
IUPAC NameN-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide
Traditional NameN-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide
SMILESCC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O
InChI IdentifierInChI=1S/C16H20N2O5/c1-16(2)6-12(22)14-13(23-16)4-3-10(15(14)17)11(21)5-9(7-19)18-8-20/h3-4,8-9,19H,5-7,17H2,1-2H3,(H,18,20)
InChI KeyZSARLQOBZZVZSB-UHFFFAOYSA-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
  • Butyrophenone
  • Chromone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.39 g/LALOGPS
logP0.5ALOGPS
logP0.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)14.26ChemAxon
pKa (Strongest Basic)0.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.2 m³·mol⁻¹ChemAxon
Polarizability32.52 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, Positivesplash10-0fsd-8392000000-5b4fd8835e543b087733Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fga-9434000000-0c062c7613b4288ba5fcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ukc-0096000000-259198739279030d0772Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3192000000-f4b2179cfd2fbb3c1daaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdj-6590000000-2d34d4e05f4ed0f93249Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0039000000-1f673445295865d6da34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9173000000-4c17b5e2bc29d087fb3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9120000000-8d34bdb5bfe433366effSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0089000000-db2cc849c067c11fe306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hi5-1092000000-0b821062939e768f56bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-6960000000-77d84d3a7a8a9e0f96d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066u-2093000000-00a6bd53db8589566c61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-1090000000-c1f4c8ed1074602bbd46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9060000000-2c537eff7196700c409fSpectrum
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 IDHMDB0038970
FooDB IDFDB018456
Phenol Explorer IDNot Available
KNApSAcK IDC00023943
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014704
ChEBI ID175092
PubChem Compound ID131752501
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.