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Showing Compound 3'-N'-Acetylfusarochromanone (FDB016574)

Record Information
Version1.0
Creation date2010-04-08 22:12:31 UTC
Update date2018-05-29 01:27:12 UTC
Primary IDFDB016574
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3'-N'-Acetylfusarochromanone
Description3'-N'-Acetylfusarochromanone 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. Based on a literature review very few articles have been published on 3'-N'-Acetylfusarochromanone.
CAS Number120976-97-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP0.83ALOGPS
logP0.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.69 m³·mol⁻¹ChemAxon
Polarizability34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H22N2O5
IUPAC nameN-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide
InChI IdentifierInChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21)
InChI KeyVXRAAUKUZQYZRW-UHFFFAOYSA-N
Isomeric SMILESCC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N
Average Molecular Weight334.367
Monoisotopic Molecular Weight334.152871824
Classification
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
  • Acetamide
  • 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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Environmental role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3'-N'-Acetylfusarochromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-4193000000-ddb369289c01aba28792Spectrum
Predicted GC-MS3'-N'-Acetylfusarochromanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9375000000-dc423b6dd9ca5a9a4098Spectrum
Predicted GC-MS3'-N'-Acetylfusarochromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0059000000-ae9357c768b69603bb692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3292000000-484e3122ec16cd764bcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0900-9470000000-404a359b8e85f15999582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0029000000-e60b2b15d27264187e262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ku6-7496000000-19aaab17f74010fdcfbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230000000-692f9e507033f012ec3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02bu-0097000000-8b47959a7d941ec509852021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-f9fb4384f6536629ee2b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3890000000-3e95c3225f93638fce3b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053u-1279000000-b17b1f23d75f7bfacdf52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac3-8593000000-e89bcddbe4586eae9b922021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3290000000-2bf4915c332c880a54942021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37499
CRC / DFC (Dictionary of Food Compounds) IDGQS68-F:KRP05-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference